PU Technology – Page 41

L-alanine

Structural formula

Business number	017M
Molecular formula	C3H7NO2
Molecular weight	89.09
label	L-alpha-alanine, L-(+)-alanine, L-Oil amino acid, L-2-aminopropionic acid, 3-aminopropionic acid, (S)-2-Aminopropionic acid, L-α-Aminopropionic acid, L-a-Alanine, Enzymes and flavor enhancers

Numbering system

CAS number:56-41-7

MDL number:MFCD00064410

EINECS number:200-273-8

RTECS number:AY2990000

BRN number:1720248

PubChem number:24891260

Physical property data

1. Properties: colorless orthorhombic crystals or crystalline powder.

2. Density (g/mL, 25/4℃): 1.432

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 297

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º, C=10, in water ): +2.42

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: soluble in water, ethanol , insoluble in ether and acetone.

Toxicological data

1. Mutagenicity: sister chromatids exchangeTEST system: human lymphocytes: 50mg/L

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 21.00

2. Molar volume (cm³/mol) 76.7

3. Isotonic specific volume (90.2K): 199.7

4. Surface tension (dyne/cm): 45.8

5. Polarizability (10^-24cm³): 8.32

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 63.3

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 61.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Exist in tobacco leaves and smoke.

Storage method

Store in a sealed, cool and dry place.

Synthesis method

1. The propionic acid chlorination and ammoniation method uses propionic acid as raw material. In the presence of 105°C temperature and 3% red phosphorus catalyst, liquid chlorine is introduced for chlorination to generate 2-chloropropionic acid, and then enters ammonia In an aqueous solution, using methenamine as a catalyst, ammoniation is carried out at a temperature of 60°C to generate 2-aminopropionic acid. Finally, the reactant is sent into a methanol solution for crystallization, centrifuged, and dried to obtain α-alanine finished product. 2. α-Bromopropionic acid chlorination method: Mix α-bromopropionic acid, ammonia and ammonium bicarbonate and reflux for 7 hours, then evaporate to dryness, then soak in ethanol to wash away the ammonium bromide, filter out the crystals, and then filter through decolorization , add ethanol to obtain crystallization, filter and dry to obtain the finished product. 3. Cyanohydrin method: Acetaldehyde reacts with hydrocyanic acid to generate cyanohydrin, which is then reacted with ammonia to obtain aminonitrile; then it is hydrolyzed under alkaline conditions to generate sodium aminopropionate, and L-alanine is obtained through ion exchange.

2. Mainly uses L-aspartic acid as raw material, which is obtained bydecarboxylation, enzyme killing, decolorization, filtration, crystallization, centrifugation, washing and drying. Finished product.

3.Enzymatic method

4.Immobilized enzyme

5.Acrylonitrile method acrylonitrile React with ammonia in a solution of diphenylamine and tert-butyl alcohol at 109°C and 1176.798KPa pressure to generate β-aminopropionitrile:

Then it reacts with sodium hydroxide to generate β- Sodium aminopropionate:

Finally acidify with hydrochloric acid to generate β-aminopropionic acid:

6.β-aminopropionitrile method consists of β-aminopropionitrile Obtained by hydrolysis and acid precipitation.

7. Tobacco: BU, 21; FC, 20. In the experiment, acid hydrolysis of silk fiber (degummed white silk) was used.

8. Obtain orthorhombic crystals from water.

Purpose

1. Biochemical research. Tissue culture. Liver function tests.

2.Used as a flavor enhancer. It can increase the seasoning effect of condiments; it can also be used as a sour taste corrector to improve the sour taste of organic acids.

3.β-Alanine is used as Additive substances for electroless plating and electroplating, and also used in the preparation of electroplating corrosion inhibitors.

N-acetyl-DL-serine

Structural formula

Business number	02BV
Molecular formula	C5H9NO4
Molecular weight	147.13
label	None

Numbering system

CAS number:97-14-3

MDL number:MFCD00037248

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24890681

Physical property data

1. Properties: white crystal.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 131-132

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in water.

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 31.89

2. Molar volume (cm³/mol): 109.5

3. Isotonic specific volume (90.2K ): 300.0

4. Surface tension (dyne/cm): 56.3

5. Polarizability (10-24cm3): 12.64

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 2

6. Topological molecule polar surface area 86.6

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 145

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides and heat.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

Biochemical research.

Glycine

Structural formula

Business number	017L
Molecular formula	C2H5NO2
Molecular weight	75.07
label	Glycine, ethylamine, Glycine (glycine), aminoacetic acid, Aminoacetic acid, Glycocoll, Gly, Aminoethanoic acid

Numbering system

CAS number:56-40-6

MDL number:MFCD00008131

EINECS number:200-272-2

RTECS number:MB7600000

BRN number:635782

PubChem number:24865701

Physical property data

1. Properties: White monoclinic or hexagonal crystals, or white crystalline powder. Odorless, with a special sweet taste.

2. Density (g/mL, 20/4ºC): 1.1607

3. Melting point (ºC): 290

4. Refractive index: 1.5370

5. Vapor pressure (kPa,,20ºC): 5×10-6kPa

6. Solubility (%, 0ºC, water): 14.18

7. Solubility (%, 25ºC, water): 24.99

8. Solubility (%, 50ºC, water): 39.10

9. Solubility (%, 75ºC, water): 54.39

10. Solubility (%, 100ºC, water): 67.17

11. Solubility: soluble in water, slightly soluble in pyridine, solubility in water: 25g/100ml at 25℃ ; 39.1g/100ml at 50℃; 54.4g/100ml at 75℃; 67.2g/100ml at 100℃. It is extremely difficult to dissolve in ethanol and dissolves about 0.06g in 100g of absolute ethanol. Almost insoluble in acetone and ether. Insoluble in organic solvents. Reacts with hydrochloric acid to form hydrochloric acid compounds.

Toxicological data

1. Acute toxicity: rat oral LD50: 7930mg/kg; rat subcutaneous LD50: 5200mg/kg;

rat intravenous LD50: 2600mg/kg; mouse oral LC50: 4920mg/kg;

Mouse abdominal cavity LC50: 4450mg/kg; mice LC50: 5060mg/kg;

Mouse venous LC50: 2370mg/kg; >2. Other multiple dose toxicity: rat subcutaneous TDLo: 45mg/kg/30D-I

3. Mutagenicity: SisterChromatid exchangeTEST system: human lymphocytes: 100mg/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 16.41

2. Molar volume (cm³/mol) 59.8

3. Isotonic specific volume (90.2K) : 162.5

4. Surface tension (dyne/cm): 54.4

5. Polarizability (10^-24cm³): 6.50

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 63.3

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 42.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Glycine is an amino acid with the simplest structure among the amino acid series and is non-essential to the human body. It has both acidic and alkaline functional groups in the molecule. It is a strong electrolyte in aqueous solution and has greater solubility in highly polar solvents. It is basically insoluble in non-polar solvents and has a high boiling point and melting point. Glycine can take on different molecular forms by adjusting the acidity and alkalinity of the aqueous solution. Reacts with hydrochloric acid to form hydrochloride. Non-toxic and non-corrosive.

2.This product is non-toxic and non-corrosive.

3. Exist in tobacco leaves and smoke.
　

Storage method

1. Packed in plastic bags with polypropylene woven bags, sacks or barrels, each bag is 25kg. Store in a cool, ventilated and dry place. Store and transport according to general chemical regulations

Synthesis method

1. Chloroacetic acidification method chloroacetic acid 95% 1600

Liquid ammonia industrial grade 880

Methenamine 98% 350

Ethanol 95% 1100

2. Strecker method formaldehyde 70 % 114

Sodium cyanide 70% 930

Ammonium chloride 70% 1020

Barium hydroxide 80% 1430

Sulfuric acid 90 % 725

3.Mix ammonia and ammonium carbonate and heat them on a water bath. Prepare a chloroacetic acid aqueous solution and add it dropwise to the above mixed solution. After the mixture is heated and kept warm, it is cooled and crystallized to obtain a crude product. Dissolve the crude product in boiling water, add methanol, and obtain pure glycine after crystallization. The response is as follows:

4.Using formaldehyde, hydrocyanic acid and ammonia as raw materials, aminoacetonitrile is first synthesized and then decomposed to generate glycine. Or it can be obtained by reacting ammonia water, ammonium bicarbonate and chloroacetic acid as raw materials through decolorization, crystallization, washing, recrystallization and drying.

5.Add 2.2L ammonia water to 2.1kg urotropine while stirring under cooling to fully dissolve it, and then Add dropwise 13.3kg of 75% chloroacetic acid solution and 20kg of 28% ammonia water. Control the reaction temperature to 50-60°C, the reaction solution pH = 7-8, incubate it at 72-78°C for 3 hours, suck off the supernatant, and dry the crystallized crude product, then refine and dry it with 75% ethanol, which is the finished product. . The process reaction formula is:

6. Tobacco: BU, 21; Synthesis: It can be made by the reaction of monochloroacetic acid and ammonium hydroxide, or it can be obtained by hydrolysis and refining of gelatin.

Purpose

(1) Food grade glycine: 1. Used as flavoring and sweetener, used in alcoholic beverages in combination with DL-alanine, citric acid, etc.; used as sour taste correction when synthesizing sake and refined feed. Agents and buffers; used as additives when pickling pickles, sweet sauce, soy sauce, vinegar and fruit juice to improve the flavor and taste of food, maintain the original taste, provide a source of sweetness, etc.; 2. Used as an additive for surimi products, peanut butter, etc. Preservative, it can inhibit the reproduction of Bacillus subtilis and Escherichia coli; 3. Utilize its own amino and carboxyl groups to buffer the taste of salt and vinegar; 4. Used as a food attractant (attractant) in feed additives; 5. Formulas for food brewing, meat processing and refreshing drinks, and debitter agent for sodium saccharin; 6. Used as a stabilizer for cream, cheese, margarine, instant noodles, wheat flour and lard; 7. Used as a stabilizer in food processing Vitamin C for stabilization; 8. 10% of MSG is glycine; 9. It can be used as a preservative and plays an important preservative role.

(2) Pharmaceutical grade glycine: 1. Used as a drug for medical microbiology and biochemical amino acid metabolism research; 2. Used as a chlortetracycline buffer and anti-Patient’s disease drug L-dopavitamin Raw materials for the synthesis of amino acids such as B6 and threonine; 3. Used as ammoniaAcid nutritional infusion; 4. Used as raw materials for cephalosporins; intermediates for thiamphenicol; intermediates for the synthesis of imidazole acetic acid, etc.; 5. Used as raw materials for cosmetics.

(3) Feed grade glycine: It is mainly used as an additive and attractant to increase amino acids in feeds for poultry, livestock and poultry, especially pets. Used as a hydrolyzed protein additive and as a synergist for hydrolyzed protein.

(4) Industrial grade glycine: used as a pesticide intermediate, such as the main raw material of the herbicide glyphosate; electroplating solution additive; PH regulator.

(5)Nutritional additives. Mainly used in feed for poultry, livestock and poultry.

(6) Used in pharmaceuticals, organic synthesis, and as biochemical reagents.

(7)It is used as a food additive to stabilize vitamin C in the processing of meat products, refreshing drinks, etc. Use alone or in combination with sodium glutamate, alanine, citric acid, etc. Also used as ph regulator. In medicine, it is used as a synthetic raw material for amino acid preparations (infusion), the anti-Parkinson’s disease drug L-Dopa (L-Dopa), etc. Used as auxiliary additive in cosmetics.

（8）Glycine is used in electroless nickel plating solutions or as electroplating additives.

4-Chloro-3-nitrobenzenesulfonyl chloride

Structural formula

Business number	02BU
Molecular formula	C6H3Cl2NO4S
Molecular weight	256.06
label	None

Numbering system

CAS number:97-08-5

MDL number:MFCD00007440

EINECS number:202-558-2

RTECS number:None

BRN number:1978600

PubChem number:24892822

Physical property data

1. Properties: brown or white powder.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 59-60

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturated vapor Pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient:

17. Explosion upper limit (%, V/ V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 51.26

2. Molar volume (cm³/mol): 149.8

3. Isotonic specific volume (90.2K ): 416.3

4. Surface tension (dyne/cm): 59.5

5. Polarizability (10-24cm3): 20.32

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 77.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 320

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides, alkalis, and water.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat sources and oxidants. The packaging is sealed. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

None

Dibromomethane

Structural formula

Business number	01HQ
Molecular formula	CH2Br2
Molecular weight	173
label	Methyl bromide, methylene bromide, methylene dibromide, Dibromomethylene, Methylene dibromide, Methylene bromide, Aliphatic halogenated derivatives

Numbering system

CAS number:74-95-3

MDL number:MFCD00000168

EINECS number:200-824-2

RTECS number:PA7350000

BRN number:969143

PubChem number:24893828

Physical property data

1. Properties: colorless transparent liquid ^[9]

2. Melting point (℃): -52.5^[10]

3. Boiling point (℃): 96~98^[11]

4. Relative density (water=1): 2.48^[12]

5. Relative vapor density (air=1): 6.05^[13]

6. Saturated vapor pressure (kPa): 5 (20℃)^[14]

7. Critical temperature (℃): 309.8^[15]

8. Critical pressure (MPa): 7.15^[16]

9. Octanol/water partition coefficient: 1.7^[17]

10. Solubility: Slightly soluble in water, miscible in ethanol, ether, acetone, and chloroform. ^[18]

11. Viscosity (mPa·s, 20ºC): 10.2

12. Heat of evaporation (KJ/kg, b.p.): 36.46

13. Specific heat capacity (KJ/(kg·K), 20ºC): 0.66

14. Thermal conductivity (W/(m·K), 20ºC): 0.1026

15. Relative density (20℃, 4℃): 1.4970

16. Relative density (25℃, 4℃): 1.4842

17. Eccentricity factor: 0.210

18. Solubility parameter (J·cm^-3)^0.5: 22.344

19. van der Waals area ( cm²·mol^-1): 5.530×10⁹

20. van der Waals volume (cm³·mol^-1): 39.430

21. Liquid phase standard hot melt (J·mol^-1·K^-1): 105.1

22. Gas phase standard entropy (J·mol^-1·K^-1): 293.39

23. Gas phase standard hot melt (J·mol^-1·K^-1): 54.55

Toxicological data

1. Acute toxicity: rat oral LD50: 108 mg/kg; rat inhalation LC50: 40 gm/m3/2H; mouse subcutaneous injection LD50: 3738 mg/kg; rabbit oral LD50: 1 mg/ kg; Rabbit Administration onto the skin LD50: >4 mg/kg; Rabbit rectal LDLo: 5 mg/kg;

2. Mutagenicity: Microbial testing system for Salmonella gene mutations: 100 ng/plate; Salmonella Gene mutation microbial test system: 10 ug/plate; Hamster lung cytogenetic analysis test system: 1 umol/L;

3. Acute toxicity^[19]

LD50: 1000mg/kg (rat oral)

LC50: 40000mg/m³ ( Rat inhalation, 2h)

4. Irritation No data available

5. Subacute and chronic toxicity^[20] Rats inhaled 1000ppm 54 times, causing liver and kidney damage, and some animals died.

Ecological data

1. Ecotoxicity No data yet

2. Biodegradability^[21]

Aerobic biodegradation (h): 168~672

Anaerobic biodegradation (h): 672~2688

3 .Non-biodegradability^[22]

Photooxidation half-life in air (h): 851~8510

First-order hydrolysis half-life (h): 1.60×10⁶

Molecular structure data

1. Molar refractive index: 19.04

2. Molar volume (cm³/mol): 74.7

3. Isotonic specific volume (90.2K ): 163.8

4. Surface tension (dyne/cm): 23.1

5. Polarizability (10^-24cm³): 7.55

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 3

8. Surface charge: 0

9. Complexity: 2.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[23] Stable

2. Incompatible substances^[24] Strong oxidants, aluminum, magnesium

3. Conditions to avoid contact^[25] Light and heat

4. Polymerization hazard^[26] No polymerization

5. Decomposition products^[27] Hydrogen bromide

Storage method

Storage Precautions^[28]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, aluminum, metal powders, and food chemicals, and avoid mixed storage. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Bromomethane method: First react arsenic trioxide with liquid alkali to prepare sodium arsenite solution. Heat the sodium arsenite solution to 65°C, and slowly add bromoform while stirring. After all additions, continue to stir and reflux for 4 hours to complete the reaction. Pour the reactants into 5 to 6 times of water, suck out the oil, and carry out fractionation. Then wash with water until neutral, use calcium chloride to dehydrate and distill, to obtain the product.

2. The dichloromethane method is still used in industry It is prepared by reacting anhydrous CH2CL2 with HBr under the catalysis of anhydrous ALBr3, and also produces chlorobromomethane.

3. The reaction formula of bromochloromethane hydrogen bromide method is as follows:

Purpose

1. Organic synthetic raw materials. It can be used as a solvent, refrigerant, flame retardant and anti-knock component; used in medicine as a disinfectant and sedative; and also used in the pesticide myclobutanil and other organic synthesis.

2. Dibromomethane can participate in nucleophilic substitution reactions, and its reactivity is between dichloromethane and diiodomethane, and is usually weaker than ordinary alkyl bromide reagents.

Dibromomethane is an effective methylenecarboxaldehyde-forming reagent, so the reactions it participates in are usually irreversible. Not only can it form cis-carboxylic aldehydes, but it can also react with sugar compounds to form stable trans-carboxylic aldehydes (Formula 1)^[1]. Due to the presence of hydroxyl groups in the reaction substrate, the reaction can be carried out in polar solvents such as water, but requires the participation of phase transfer reagents such as tetrabutylammonium bromide.

Similar reactions can also use other Phase transfer catalysts such as alkyltrimethylammonium are used to achieve the methylene carboxyformylation reaction of catechol (formula 2)^[2] and the monosulfide carboxyformylation reaction of mercaptophenol (formula 3)^[3].

Dibromomethane can also be used in alkenes Monobromination of alcoholic anions. Since enol anions usually produce high steric hindrance, disubstitution reactions with dibromomethane will not occur. Typical examples include the bromomethylation reaction of cyclobutane carboxylate (Formula 4) ^[4] and tetralone carboxylate (Formula 5) ^[5] sup>.

Dibromomethane with Zn and TiCl4 can convert the carbonyl group C=O into C=CH₂ with high yield under mild conditions. It is an effective methylene reagent for carbonyl compounds. . The biggest advantage of this mixed reagent compared with the traditional Wittig reagent is that it does not cause the enolization reaction of ketones, so it is very widely used, such as the synthesis of natural products (formula 6)^[6] and ordinary ChiralityConversion of reagent (Formula 7)^[7].

Dibromomethane can also replace diiodo Methane participates in the cyclopropanation reaction of olefins (Formula 8, Formula 9)^[8]. This reaction requires the participation of metal Zn, and the activity of Zn will greatly affect the yield of the reaction. Usually, cuprous chloride or acetyl chloride is added to activate metal Zn, and then the reaction intermediate (bromomethyl)zinc bromide is formed to realize the cyclopropanation reaction.

3. Used in organic synthesis, Used as a solvent. ^[29]

parathion

Structural formula

Business number	017K
Molecular formula	C10H14NO5PS
Molecular weight	291.26
label	Ethyl 1605, Barasone, Ethyl parathion, O,O-diethyl-O-(4-nitrophenyl)phosphorothioate, Parathion-ethyl, Ethyl parathion, Etilon, O,O-Diethyl-O-(4-nitrophenyl)phosphorothioate, Organophosphorus pesticides, Multifunctional solvent

Numbering system

CAS number:56-38-2

MDL number:MFCD00036219

EINECS number:200-271-7

RTECS number:TF4550000

BRN number:None

PubChem number:24869108

Physical property data

1. Properties: The pure product is a colorless and odorless liquid, while the industrial product is a brown liquid with a garlic smell. ^[1]

2. Melting point (℃): 6.0^[2]

3. Boiling point (℃): 375 ^[3]

4. Relative density (water = 1): 1.27^[4]

5. Saturated vapor pressure (kPa): 0.08 (157℃) ^[5]

6. Octanol/water partition coefficient: 3.83^[6]

7. Flash point (℃): 174^[7]

8. Solubility: insoluble in water, soluble in alcohols, ethers, esters, ketones It contains organic solvents such as hydrocarbons and aromatics, and is insoluble in petroleum ether and kerosene. ^[8]

9. Refractive index (25ºC): 1.5370

10. Specific rotation (º): c=5, H2O): – 16–200

Toxicological data

1. Acute toxicity^[9]

LD50: 6~15mg/kg (rat oral); 5~100mg/kg (Rabbit transdermal)

LC50: 31.5mg/m³ (Rat inhalation, 4h)

2. Irritation No data yet

3. Mutagenicity ^[10] Microbial mutagenicity: Salmonella typhimurium 1mg/dish. Sister chromatid exchange: human lymphocytes 200μg/L. Unprogrammed DNA synthesis: human fibroblasts 10 μmol/L. DNA damage: rat lymphocytes 10 μmol/L (16h).

4. Carcinogenicity ^[11] IARC Carcinogenicity Comment: G3, insufficient evidence of carcinogenicity to humans and animals.

5. Others^[12] The lowest oral toxic dose in rats (TDLo): 360μg/kg (pregnancy 2~22d/postpartum 15d) , affecting the biochemistry and metabolism of newborn rats. The lowest subcutaneous toxic dose in rats (TDLo): 9800 μg/kg (gestation 7 to 13 days), causing fetal death.

Ecological data

1. Ecotoxicity^[13]

LC50: 1.41mg/L (96h) (fathead minnow); 0.065mg/L (96h) (Bluegill); 0.425mg/L (96h) (Green Sunfish); 0.19mg/L (96h) (Largemouth Bass); 0.0008mg/L (24h), 0.00037mg/L (48h) ) (water flea); 0.0006mg/L (48h) (Flea-like flea)

2. Biodegradability No data available

3. Non-biodegradable Properties^[14] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³, the degradation half-life is 4.2h (theoretical).

4. Bioconcentration ^[15] BCF: 63~462 (bluegill sunfish, contact concentration 0.51~0.64mg/L, contact time 0.5~3 days); 68~344 (brook char, contact concentration 0.27~3.18mg/L, contact time 0.33~5.83 days)

Molecular structure data

1. Molar refractive index: 70.99

2. Molar volume (cm³/mol) 219.5

3. Isotonic specific volume (90.2K) :591.7

4. Surface tension (dyne/cm): 52.7

5. Polarizability (10^-24cm³): 28.14

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 106

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 304

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Rapidly hydrolyzes in alkaline media; relatively stable in neutral or slightly acidic solutions; unstable to ultraviolet light and air.

2. Stability^[16] Stable

3. Incompatible substances^[17] Strong oxidants, alkalis

4. Conditions to avoid contact^[18] Heating

5. Polymerization hazard^[19] No polymerization

6. Decomposition products^[20] Phosphorus oxide, sulfur oxide

Storage method

Storage Precautions^[21] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. It is synthesized from diethylphosphorothioate chloride and sodium p-nitrophenolate under the catalysis of trimethylamine. Raw material consumption quota: phosphorus pentasulfide 370kg/t, absolute ethanol 330kg/t, sodium p-nitrophenolate 330kg/t.

2. It is synthesized from diethylphosphorothioate chloride and sodium p-nitrophenolate under the catalysis of trimethylamine.

Purpose

1. Parathion is a broad-spectrum pesticide with contact killing, stomach poisoning, and fumigation effects. It has no systemic conduction effect, but can penetrate into plants. It has a rapid effect on insects, and its insecticidal effect is significantly accelerated at high temperatures. It can be used to control fruit tree pests such as cotton, apples, citrus, pears, peaches, and wheat spider mites.

2. A broad-spectrum, highly toxic insecticide with acaricidal effect, strong contact killing and gastric poisoning effects, a certain fumigation effect, no systemic effect, but a strong penetrating effect . It can control a variety of pests on crops such as rice, cotton and fruit trees. It mainly controls rice borer, cotton bollworm, corn borer, sorghum borer and other pests. Prevent and control three-poled borer, two-poled borer, and giant borer. It is prohibited to use it on vegetables, tea, fruit trees, and Chinese herbal medicines. Melons are sensitive to parathion, especially seedlings, which can easily cause phytotoxicity and should not be used. It is forbidden to eat edible crops 30 days before harvest.

3. Used as pesticides, insecticides and acaricides. ^[22]

dimethylaminoborane

Structural formula

Business number	111Q
Molecular formula	C2H10BN
Molecular weight	58.92
label	dimethylaminoborane, Borane dimethylamine complex, Borane dimethylamine, dimethylamine boron, Boron Hydride Dimethylamine, Dimethylamine compound with borane, Dimethylamineborane

Numbering system

CAS number:74-94-2

MDL number:MFCD00051068

EINECS number:200-823-7

RTECS number:IP9450000

BRN number:None

PubChem number:24850856

Physical property data

1. Character: white–Yellow solid

2. Density (g/mL,20℃): 0.69

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC):33 -37

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa):59-65

7. Refractive Index: Undetermined

8. Flash Point (ºC): 65

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC):175

11. Vapor pressure (mbar,70ºC): 5.3

12. saturated vapor pressure (kPa,60ºC) Undetermined:

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Logarial value of the partition coefficient (water): Undetermined

17. Explosion limit (%, V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: soluble in water125g/L(20 ºC)

Toxicological data

1, acute toxicity: rat subcutaneously LD50: 3mg/ kg; mice orally LD: >1mg/kg; mice intravenously LDLo: 50mg/kg; pigeons intravenously LDLo: 2080mg/kg; subcutaneous contact in frogsLDLo: 110mg/kg; dermal contact in rabbitsLD50: 210mg/kg; rabbit intraperitoneally LD50: 35100μg/kg; Guinea pig oral LDLo: 50mg/kg ; Guinea pig transperitoneal LD50: 55900μg/kg.

2, mutagenicity

DNAInhibiting ascites tumors in mice: 100μmol/ L;

Mutation of mouse ascites tumor: 100μmol/L;

Ecological data

Mildly hazardous to water, avoid contact of undiluted or large quantities of product with groundwater, waterways or sewage systems.

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 3.2

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 13.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain chemical bond stereocenterQuantity: 0

15. Number of covalent bond units: 1

Properties and stability

With strong oxidizing agents, Acid, oxygen, heavy metal reactions.

Sensitive to water and air.

Storage method

Stored in a cool, ventilated warehouse . Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None

Purpose

Used for reductive alkylation of proteins.

2,4-dinitroaniline

Structural formula

Business number	02BT
Molecular formula	C6H5N3O4
Molecular weight	183.12
label	Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:97-02-9

MDL number:MFCD00007151

EINECS number:202-553-5

RTECS number:BX9100000

BRN number:982999

PubChem number:24869580

Physical property data

1. Character: yellow needle crystal^[1]

2. Melting point (℃): 180^[2]

3. Boiling point (℃): 333.6^[3]

4. Relative density (water=1): 1.62^{[ 4]}

5. Relative vapor density (air = 1): 6.31^[5]

6. Octanol/water partition coefficient : 1.84^[6]

7. Flash point (℃): 223.9 (CC) ^[7]

8. Solubility: Insoluble in water, slightly soluble in ethanol, soluble in hot hydrochloric acid. ^[8]

Toxicological data

1. Skin/eye irritation:

Standard Dresser test: rabbit eye contact, 500mg/24HREACTION SEVERITY, moderate reaction;

2. Acute toxicity:

Rat oral LD50: 285mg/kg; rat peritoneal cavity LDL0: 250mg/kg; mouse oral LD50: 370mg/kg; mouse peritoneal cavity LDL0: 400mg/kg; guinea pig oral LD50: 1050mg/kg;

3. Reproductive toxicity:

Inhalation of TCLo in rats 1-7 days after conception: 1100μg/m3/4HkgSEX/DURATION;

Pregnancy Rats 1-7 days inhaled TCLo: 17mg/m3/4HkgSEX/DURATION;

4. Mutagenicity:

Mutation microbial test: bacteria – Salmonella typhimurium, 10μg/ plate;

Mutation microorganism test: bacteria-Salmonella typhimurium, 2μg/plate;

Non-qualitative DNA comprehensive test: rat liver, 50μmol/L;

5. Acute toxicity^[9] LD50: 285mg/kg (rat oral)

6. Irritation ^[10] Rabbit eye: 500mg (24h), mild irritation.

Ecological data

1. Ecotoxicity^[11] LC50: 14.2mg/L (96h) (fathead minnow)

2. Biodegradability No data yet

3. Non-biodegradability^[12] In the air, when the hydroxyl radical concentration is 5.00×10⁵/cm³, the degradation half-life is 17.7h.

Molecular structure data

1. Molar refractive index: 43.58

2. Molar volume (cm³/mol): 115.3

3. Isotonic specific volume (90.2K ): 344.0

4. Surface tension (dyne/cm): 79.0

5. Polarizability (10-24cm3): 17.27

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 0

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 112

7. Chongyuan��Number: 13

8. Surface charge: 0

9. Complexity: 221

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. This product is highly toxic. Strongly irritating to skin and mucous membranes. It can be absorbed through the skin and cause poisoning, and is more toxic than nitroaniline. See m-nitroaniline.

2. Stability^[13] Stable

3. Incompatible substances^[14] Strong oxidants, strong acids, acid chlorides, acid anhydrides

4. Conditions to avoid contact ^[15] Heat

5. Polymerization hazard^[16] No polymerization

6. Decomposition products^[17] sup> Nitrogen oxides, ammonia

Storage method

1. Storage precautions^[18] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants, acids, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

2. Packed in iron drums lined with plastic bags or cardboard drums, each drum is 40kg or 50kg. Keep dry during storage and transportation. Store and transport according to regulations on toxic and dangerous goods.

Synthesis method

Mainly adopts ammonolysis method

It is obtained by pressurized ammonolysis of 2,4-dinitrochlorobenzene. Add 15kg of open powder (sodium 1,2-dibutylnaphthalene-6-sulfonate), 300kg of 2,4-dinitrochlorobenzene, and 1350L of ammonia water (containing 150kg of ammonia) into the ammonolysis reaction pot, heat, and wait for 1 hour Raise the temperature to 80℃ or so and stop heating. Control the reaction temperature to 108-110°C and the pressure to 0.35-0.4MPa. Release the pressure after 4 hours of heat preservation reaction. The released ammonia gas is absorbed and reused with water. The reaction solution is cooled to below 35°C and filtered, and the filter cake is washed with cold water until it is close to neutral to obtain the finished product. The yield is 90-95%.

Purpose

1. Used in the manufacture of azo dyes and disperse dyes. It can also be used as a toner for printing inks and preservatives.

2. Used to prepare neutral dyes, sulfur dyes, azo dyes and disperse dyes, etc. Mainly used to prepare dyes such as sulfide deep blue 3R, dispersed red B, dispersed violet 2R, dispersed red violet P-R, dispersed deep blue HGL, permanent orange RN and so on. It is also used to prepare preservatives, pesticides, and toners for ink printing.

3. Used as azo dye intermediates, corrosion inhibitors, and analytical reagents. ^[19]

Methyl mercaptan

Structural formula

Business number	01HN
Molecular formula	CH3SH
Molecular weight	48
label	Methanethiol, Mercaptan methylique, Methyl thioalcohol, aliphatic sulfur compounds, Alcohols

Numbering system

CAS number:74-93-1

MDL number:MFCD00004866

EINECS number:200-822-1

RTECS number:PB4375000

BRN number:1696840

PubChem ID:None

Physical property data

1. Characteristics: colorless gas with unpleasant odor. ^[1]

2. Melting point (℃): -123.1^[2]

3. Boiling point (℃): 6^[3]

4. Relative density (water = 1): 0.9^[4]

5. Relative vapor Density (air=1): 1.66^[5]

6. Saturated vapor pressure (kPa): 202 (26.1℃)^[6]

7. Heat of combustion (KJ/mol): -1235.0^[7]

8. Critical temperature (℃): 196.8^[8]

9. Critical pressure (MPa): 7.23^[9]

10. Octanol/water partition coefficient: 0.65^[10]

11. Flash point (℃): <-17.78^[11]

12. Ignition temperature (℃) ：325^[12]

13. Explosion upper limit (%): 21.8^[13]

14. Explosion lower limit ( %): 3.9^[14]

15. Solubility: Insoluble in water, soluble in ethanol, ether, petroleum naphtha, etc. ^[15]

Toxicological data

1. Acute toxicity: rat inhalation LC50: 675 ppm; mouse inhalation LC50: 6530 ug/m3/2H; mammals – species unknown, route unknown LD50: 60670 ug/kg;

2 , mutagenicity: loss and non-disjunction of sex chromosomes in Drosophila inhalation: 99 pph/6M (continuous);

3. Acute toxicity^[16]

LD50: 60.67mg/kg, mammal (unknown species)

LC50: 1325mg/m³ (675ppm ) (rat inhalation); 6.5mg/m³ (mouse inhalation, 2h)

Ecological data

1. Ecotoxicity^[17] LC50: 0.55~0.9mg/L (96h) (salmon)

2. Biodegradability No data yet

3. Non-biodegradability^[18] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³, the degradation half-life is 11.7h (theoretical).

4. Other harmful effects^[19] This substance is harmful to the environment. Special attention should be paid to water and air pollution.

Molecular structure data

1. Molar refractive index: 14.57

2. Molar volume (cm³/mol): 59.0

3. Isotonic specific volume (90.2K ): 123.7

4. Surface tension (dyne/cm): 19.2

5. Polarizability (10^-24cm³): 5.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 1

7. Number of heavy atoms: 2

8. Surface charge: 0

9. Complexity: 2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[20] Stable

2. Incompatible substances^[21] Strong oxidants, halogens, acids

3. Conditions to avoid contact^[22] Humid air

4. Hazards of aggregation^[23] No aggregation

Storage method

Storage Precautions^[24] Store in a cool, ventilated warehouse dedicated to flammable gases. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, and halogens, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities, and prohibit the use of mechanical equipment and tools that are prone to sparks. The storage area should be equipped with leakage emergency response equipment.

Synthesis method

The gas phase synthesis method of methanol and hydrogen sulfide uses activated alumina as the main catalyst, the reaction temperature is 280-450°C, and the reaction pressure is 0.74-0.25MPa. Using this method to produce methyl mercaptan, the yield based on methanol can exceed 64-70%. The method of producing mercaptans by using halogenated hydrocarbons and sulfhydryl bases (or thioureas), olefins and hydrogen sulfide can also be used in industry. In smaller-scale production, the method of reacting thiourea with dimethyl sulfate and then adding alkali hydrolysis can be used. Add water to the reaction pot, add thiourea while stirring, and add dimethyl sulfate dropwise. When the temperature naturally reaches 80-90°C, then heat to 120°C and react until the material becomes viscous. After discharging and cooling, the methyl thiourea salt filter cake is obtained, and then the temperature is controlled at 50-60°C, and the sodium hydroxide solution is added dropwise to the methyl isothiourea sulfate to generate methyl mercaptan.

Purpose

Used in the synthesis of western medicines, pesticides, methionine, and as an odor enhancer for odorless gases. ^[25]

3,4-Dimethoxyphenylacetonitrile

Structural formula

Business number	025Y
Molecular formula	C10H11NO2
Molecular weight	177.20
label	(3,4-Dimethoxyphenyl)acetonitrile, Veratrum nitrile, 3,4-Dimethoxybenzonitrile, 3,4-Dimethoxy-benzeneacetonitril, 3,4-Dimethoxybenzyl cyanide

Numbering system

CAS number:93-17-4

MDL number:MFCD00001911

EINECS number:202-225-1

RTECS number:AL9325000

BRN number:1956100

PubChem number:24847718

Physical property data

1. Character:Solid crystal

2. Density (g/mL,25/4℃):1.053

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC): 64-66

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,1.33kPa):171-178

7. Refractive index: Undetermined

8. Flashpoint (ºC): 250

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of water) partition coefficient: undetermined

17. Explosion limit (%,V/V): Undetermined

18. Lower explosion limit (%,V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 49.07

2. Molar Volume (m³/mol）：163.6

3. Isotonic specific volume ( 90.2K):405.5

4. Surface Tension (dyne/cm):37.7

5. Polarizability（10^-24cm³):19.45

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 42.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 196

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed and dry.

Synthesis method

From o-dimethoxybenzene ([91-16-7]), via methyl chloride Derived from base and cyanide.

Purpose

Used as an intermediate in organic synthesis.