Category: PU Technology

PU Technology

tetramethylbenzene

Structural formula of tetramethylbenzene

Structural formula

Business number 02A6
Molecular formula C10H14
Molecular weight 134.22
label

1,2,4,5-Tetramethylbenzene,

Durene,

1,2,4,5-Tetramethylbenzene,

Durol,

hydrocarbon solvents,

aromatic compounds,

For synthesis of pyromellitic acid

Numbering system

CAS number:95-93-2

MDL number:MFCD00008528

EINECS number:202-465-7

RTECS number:DC0500000

BRN number:1903393

PubChem number:24900002

Physical property data

1. Properties: White or colorless crystals with a camphor-like smell.

2. Density (g/mL, 81/4℃): 0.84

3. Relative vapor density (g/mL, air=1): 4.6

4. Melting point (ºC): 79.24

5. Boiling point (ºC, normal pressure): 196.8

6. Flash point (ºC): 73

7. Vapor pressure (mmHg, 140ºC): 160

8. Saturated vapor pressure (kPa, 128.1ºC): 13.33

9. Critical temperature (ºC): 402.5

10. Solubility: Insoluble in water, soluble in ethanol, ether, benzene and acetone.

11. Critical pressure (MPa): 2.9

12. Eccentricity factor: 0.435

13. Crystal phase standard entropy (J·mol– 1·K-1): 416.6

14. Crystal phase standard hot melt (J·mol-1·K-1): 183.1

15. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -5837.27

16. Liquid phase standard claims heat (enthalpy) (kJ·mol-1): -98.66

17. Liquid phase standard entropy (J·mol-1 ·K-1): 300.54

18. Liquid phase standard free energy of formation (kJ·mol-1): 101.35

19. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): -5893.50

20. Gas phase standard claimed heat (enthalpy) (kJ ·mol-1): -42.43

21. Gas phase standard entropy (J·mol-1·K-1): 422.8

22. Gas phase standard free energy of formation (kJ·mol-1): 121.14

23. Refractive index (n 81D): 1.479

Toxicological data

Acute toxicity: Rat oral LD50: 6989mg/kg; mouse intravenous LD50: 180mg/kg

Ecological data

This substance is harmful to the environment and it is recommended not to let it enter the environment. Can cause pollution to water bodies and the atmosphere.

Molecular structure data

1. Molar refractive index: 45.55

2. Molar volume (cm3/mol): 154.5

3.   Isotonic volume (90.2K): 357.8

4. Surface tension (dyne/cm): 28.7

5. Dielectric constant: 2.41

6 , Dipole moment (10-24cm3):

7. Polarizability: 18.05

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: 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: 10

8. Surface charge: 0

9. Complexity: 80.6

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. Avoid contact with strong oxidants. Flammable. Avoid inhaling the dust of this product and avoid contact with eyes and skin.

2.This product is moderately toxic. LD50 after oral administration: 3.4g/kg for mice and 6.7g/kg for rats. It can make animals lethargic and inhibit the excitability of the central nervous system. It has minimal irritation to the skin, does not cause allergies, and has no signs of absorption through the skin. The maximum allowable concentration in the air is 50 mg/m3.

3. Exist in smoke.
　

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature does not exceed 32°C and the relative humidity does not exceed 80%. should be kept away from oxidizer, do not store together. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. Suitable materials should be available in the storage area to contain spills.

2. Pack in iron drums lined with plastic bags, store in a ventilated, dry place, moisture-proof, sun-proof, and away from fire sources. Store and transport according to regulations on toxic chemicals.

Synthesis method

In industry, tetramethylbenzene has been produced from C9-C10 aromatic hydrocarbon fractions by distillation to remove naphthalene, then frozen (-70°C) and recrystallized. But the cost is higher. Nowadays, it is produced by synthetic method. For example, m-xylene is used as raw material, anhydrous aluminum trichloride is added, methyl chloride is introduced at 100°C for reaction, then left to stand and cooled, the upper dark green oily substance is separated, and after drying, Distill under normal pressure and collect the 180-205°C fraction. In addition, there are methods to produce tetramethylbenzene by isomerization, alkylation, conversion alkylation, disproportionation-isomerization of xylene and trimylene.

Purpose

Used in organic synthesis, plasticizer, and preparation of pyromellitic dianhydride. Used as reagent and raw material of pyromellitic acid.

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diethyl oxalate

Diethyl oxalate structural formula

Structural formula

Business number 02A5
Molecular formula C6H10O4
Molecular weight 146.14
label

diethyl oxalate,

diethyl oxalate,

Oxalic acid diethyl ester,

Ethyl oxalate,

Diethyl ethanedioate,

Aliphatic carboxylic acids and their derivatives

Numbering system

CAS number:95-92-1

MDL number:MFCD00009119

EINECS number:202-464-1

RTECS number:RO2800000

BRN number:606350

PubChem number:24848078

Physical property data

1. Properties: colorless oily liquid with aromatic odor. [14]

2. Melting point (℃): -40.6[15]

3. Boiling point (℃): 185.4[16]

4. Relative density (water=1): 1.08 (20℃)[17]

5. Relative vapor density (air = 1): 5.04[18]

6. Saturated vapor pressure (kPa): 1.33 (84℃)[19]

7. Heat of combustion (kJ/mol): -2992.9[20]

8. Critical pressure (MPa): 3.09[21]

9. Octanol/water partition coefficient: 0.56[22]

10. Flash point (℃): 75.6 (CC); 76 (OC) [23]

11. Explosion upper limit (%): 8.4[24]

12. Lower explosion limit (%): 1.5[25]

13. Solubility: miscible in most organic solvents such as ethanol, ether, ethyl acetate, acetone, etc. . [26]

14. Viscosity (mPa·s, 15ºC): 2.311

15. Flash point (ºC, closed): 76

16. Flash point (ºC, open): 75

17. Heat of evaporation (KJ/mol): 41.58

18. Specific heat capacity (KJ/(kg·K ), constant pressure): 1.81

19. Electrical conductivity (S/m, 25ºC): 7.12×10-12

20. Thermal conductivity (W/(m·K), 20ºC): 0.12979

21. Refractive index at room temperature (n25): 1.4074

22. Relative density ( 20℃, 4℃): 1.079

23. Relative density (25℃, 4℃): 1.003186.7

24. Critical density (g· cm-3): 0.33

25. Critical volume (cm3·mol-1): 443 p>

26. Critical compression factor: 0.184

27. Eccentricity factor: 0.568

28. Gas phase standard combustion heat (enthalpy) (kJ·mol-1 ): -3048.2

29. The gas phase standard claims heat (enthalpy) (kJ·mol-1): -742.0

30. Liquid phase standard combustion heat (enthalpy) (kJ·mol-1): -2984.7

31. Liquid phase standard claimed heat (enthalpy) (kJ·mol– 1): -805.5

32. Liquid phase standard hot melt (J·mol-1·K-1): 264.8

Toxicological data

1. Acute toxicity: Mouse oral LD50: 2000mg/kg; Rat oral LD50: 400~1600mg/kg

2. Mild irritation to the skin. Symptoms of poisoning include respiratory disturbance and muscle tremors, large amounts of oxalic acid deposition in the kidneys, and dilation of renal tubules.

3. Acute toxicity [27] LD50: 400mg/kg (rat oral)

Ecological data

1. Ecotoxicity[28]

LC50: 75mg/L (96h) (fish)

IC50: 7mg/L (72h) (algae)

2. Biodegradability [29] MITI-I test, initial concentration 100mg/L . The sludge concentration is 30 mg/L, and 80% is degraded after 28 days.

3. Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 33.39

2. Molar volume (cm3/mol): 134.5

3. Isotonic specific volume (90.2K ): 320.3

4. Surface tension (dyne/cm): 32.1

5. Dielectric constant:

6. Dipole moment (10-24cm3):

7. Polarizability: 13.23

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: 4

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 114

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[30] Stable

2. Incompatible substances[31] Acids, alkalis, strong oxidants, strong reducing agents, water

3. Conditions to avoid contact [32] Heat

p>

4. Hazards of aggregation[33] No aggregation

Storage method

Storage Precautions[34] Store in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, reducing agents, acids, 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. Anhydrous oxalic acid and ethanol are esterified in the presence of the solvent toluene to produce crude diethyl oxalate. The crude ester is distilled into finished products. Raw material consumption quota: oxalic acid 985kg/t, ethanol (95%) 744kg/t, toluene 73.4kg/t.

2. The preparation method is to Add ethanol, benzene and oxalic acid to the reaction kettle and heat to 68°C, azeotropically reflux and dehydrate until no water is brought out as the reaction end point, then recover benzene to obtain crude diethyl oxalate, distill under reduced pressure, and collect the 103°C/6kPa fraction. It is diethyl oxalate.

Refining method: wash with dilute sodium carbonate solution, dry with anhydrous potassium carbonate or sodium sulfate and then distill under reduced pressure.

3. Preparation method:

In a reaction bottle equipped with a stirrer and water separator, add anhydrous oxalic acid ① (2) 45g ( 0.5 mol), 81 g of absolute ethanol (1.76 mol), 200 mL of benzene, and 10 mL of concentrated sulfuric acid. Heat under stirring to reflux and azeotropic dehydration at 68-70°C. After the water is basically evaporated, ethanol and benzene are evaporated. After cooling, wash with water, wash with saturated sodium bicarbonate solution, wash with water, and dry with anhydrous sodium sulfate. Distill under normal pressure and collect the fractions at 182-184°C to obtain 57g of diethyl oxalate (1) with a yield of 78%. Note: ① Anhydrous oxalic acid can be prepared by the following method: Heat the powdered oxalic acid containing crystal water with carbon tetrachloride and reflux, and azeotropically dehydrate until no water evaporates. Filter, dry, and store in a desiccator for later use. Anhydrous oxalic acid can also be prepared by drying it directly in an oven. A corresponding amount of oxalic acid containing crystal water can also be used in this experiment, but the reaction time is longer. [36]

Purpose

1. Diethyl diacetate is mainly used in the pharmaceutical industry, including phenobarbital, azathioprine, sulfonamides, sulfamethoxazole, carboxyl penicillin, ampicillin, chloroquine lactate, Intermediates of thiabendazole and other drugs. It is also a plastic accelerator and dye intermediate. It is also used as a solvent for cellulose esters and spices. Used as acetylene extractant and raw material for dyes, medicines, spices, etc.

2. Diethyl oxalate is often used as a substrate for nucleophiles, and is mostly used for α, γ-dicarbonyl ester [1~3], synthesis of ketone compounds [4~9], heterocyclic compounds [10~13], etc.

Synthesis of α,γ-dicarbonyl ester Under alkaline conditions, ketone compounds can react with oxalic acid Diethyl ester undergoes nucleophilic substitution reaction to generate α,γ-dicarbonyl ester (formula 1)[1,2]. This dicarbonyl ester often exists in the enol structure and can be used to synthesize heterocyclic compounds (Formula 2)[3].

Synthetic ketones

strong> The reaction of diethyl oxalate with Grignard reagent or other organic metal compounds (such as organolithium compounds, etc.) to generate ketones is a good method for preparing α-ester ketones. This method Can be used to synthesize saturated ketones[4,5] (Formula 3) and aromatic ketones[6~9] (Formula 4).

Synthesis of Thiophene Compounds Under alkaline conditions, thiophene derivatives (Formula 5) can be synthesized from diethyl oxalate and β-thioether diester compounds (Formula 5) [10], Selenothiophene derivatives can also be synthesized using similar methods[11].

Synthesis of heterocyclic compounds Diethyl oxalate can undergo alcoholysis or aminolysis condensation reaction with compounds with β-hydroxylamine or similar structures to synthesize a heterocyclic structure (Formula 6) [12,13].

3. Used as solvents and dyes Intermediates, and synthesis of paints and drugs. [35]

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diethyl phenylmalonate

Structural formula of diethyl phenylmalonate

Structural formula

Business number 01TC
Molecular formula C13H16O4
Molecular weight 236.26
label

Diethylbenzoacetate,

diethyl phenylmalonate,

Diethylphenylmalonate,

Phenylmalonic Acid Diethyl Ester,

C6H5CH(COOC2H5)2,

C6H5CH(COOC2H5)2

Numbering system

CAS number:83-13-6

MDL number:MFCD00009144

EINECS number:201-456-5

RTECS number:None

BRN number:614465

PubChem number:24847056

Physical property data

1. Character:Colorless to light yellow transparent oily liquid


2. Density (g/mL,25/4℃)： 1.095


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


4. Melting point (ºC):16-17


5. Boiling point (ºC,Normal pressure):170-172


6. Boiling point (ºC,5.2kPa): Unsure


7. Refractive index:1.4903-1.4923


8. Flashpoint (ºC): Unsure


9. Specific optical rotation (º): Unsure


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


11. Vapor pressure (kPa,25ºC): Unsure


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


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


14. Critical temperature (ºC): Unsure


15. Critical pressure (KPa): Unsure


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


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


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


19. Solubility:Insoluble in water,Soluble in ethanol

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index:62.51

2. Molar volume (m3/mol）：212.4


3. Isotonic specific volume (90.2K): 530.9


4. Surface Tension (dyne/cm):38.9


5. Polarizability（10-24cm3):24.78



Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 238

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 yet

Storage method

Should be sealed, dry and protected from light.

Synthesis method

From ethyl phenylacetate through condensation, acidification and elimination And get.

Purpose

Pharmaceutical intermediates for the production of phenobarbital wait.

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3-Chloro-2,5-dimethylpyrazine

3-chloro-2,5-dimethylpyrazine structural formula

Structural formula

Business number 02A4
Molecular formula C6H7ClN2
Molecular weight 142.59
label

3-Chloro-2,5-dimethyl-1,4-diazine,

3-Chloro-2,5-dimethylpiazine,

3-Chloro-2,5-dimethylpyrazine,

2,5-Dimethyl-3-chloropyrazine

Numbering system

CAS number:95-89-6

MDL number:MFCD00006143

EINECS number:202-463-6

RTECS number:UQ2462000

BRN number:None

PubChem number:24892646

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 25℃): 1.181

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

4. Melting point (ºC): 1.527

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

6. Boiling point (ºC, 18mmHg): Not determined

7. Refractive index: 1.527

8. Flash point (ºC): Not determined

9. Specific rotation (º) : Undetermined

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

11. Vapor pressure (mmHg,ºC): Undetermined

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) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 36.98

2. Molar volume (cm3/mol): 120.3

3. Isotonic specific volume (90.2K ): 306.7

4. Surface tension (dyne/cm): 42.1

5. Polarizability (10-24cm3): 14.66

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 25.8

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.1

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

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Prednisone

Prednisone structural formula

Structural formula

Business number 015T
Molecular formula C21H26O5
Molecular weight 358.43
label

prednisone tablets,

17α,21-dihydroxy-1,4-pregnadiene-3,11,20-trione,

Dehydroadrenocorticoid hormone,

dehydrocortisone,

prednisone,

dehydrocortisone,

1,4-Pregnadiene-17α,21-diol-3,11,20-trione,

1-Cortisone,

17α,21-Dihydroxy-1,4-pregnadiene-3,11,20-trione,

Dehydrocortisone

Numbering system

CAS number:53-03-2

MDL number:MFCD00003608

EINECS number:200-160-3

RTECS number:TU4154100

BRN number:2065301

PubChem number:24898748

Physical property data

1. Characteristics: White or off-white crystalline powder. Odorless. Slightly persistent bitterness


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


3. Relative steam Density (g/mL,AIR=1): Undetermined


4. Melting point ( ºC):233～235


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


6. Boiling point ( ºC, 13.33kpa):


7. Refractive index: Undetermined


8. Flashpoint (ºC): Undetermined


9. Specific optical activity Degree (º, C=1, DIOXANE): 172


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


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


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


13. Burning heat (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 ：1gThe product dissolves in approximately150mlEthanol, about200ml Chloroform, Slightly soluble in methanol and dioxane, very slightly soluble in water.

Toxicological data

1, acute toxicity: For women, TDLo: 2400ug/kg/2D-I; for men, TDLo: 857ug/kg; Men take oral LDLo: 400ug/kg;FemaleTDLo:113mg/kg;
Mouse abdominal cavityLD50: 135 mg/kg; Mouse subcutaneous LD50: 101 mg/kg; mouse intramuscular LD50: 600 mg/kg

2, carcinogenicity: rat abdominal cavity TDLo: 860mg/kg/26W-I


3, reproductive toxicity: female mice subcutaneous TDLo: 24mg/kg, 13 -18The Queen Conceives


4, mutagenic microorganismsTEST system: bacteria –Salmonella typhimurium: 3333ug/plate;
MutationmicroorganismsTESTSystem: Bacteria – Salmonella Typhimurium: 333ug/plate;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 94.08


2. Molar volume (m3/mol）：273.6


3. isotonic ratio(90.2K)：757.0


4. Surface Tension(dyne/cm)：58.5


5. Polarizability(10-24cm3)���37.29

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP):1.5


2. Number of hydrogen bond donors: 2


3. Number of hydrogen bond acceptors: 5


4. Number of rotatable chemical bonds: 2


5. Number of tautomers: 27


6. Topological molecular polar surface area (TPSA):91.7


7. Number of heavy atoms: 26


8. Surface charge: 0


9. Complexity: 764


10. Number of isotope atoms: 0


11. Determine the number of atomic stereocenters: 6


12. The number of uncertain atomic stereocenters: 0


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


14. Uncertain number of chemical bond stereocenters: 0


15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

Mainly used for various acute severe bacterial infections, severe allergic diseases, collagen diseases (lupus erythematosus, nodular periarteritis, etc.), rheumatism, rheumatoid arthritis , nephrotic syndrome, severe bronchial asthma, thrombocytopenic purpura, granulocytopenia, acute lymphoblastic leukemia, various adrenocortical insufficiency, exfoliative dermatitis, pemphigus, neurodermatitis, eczema, etc.

Synthesis method

Made from cortisone as raw material.

Purpose


Mainly used for various acute severe bacterial infections, severe allergic diseases, collagen diseases (lupus erythematosus, nodular periarteritis, etc.), rheumatism, rheumatoid arthritis, nephrotic syndrome, severe bronchial asthma, platelet Reducing purpura, granulocytopenia, acute lymphoblastic leukemia, various adrenocortical insufficiencies, exfoliative dermatitis, pemphigus, neurodermatitis, eczema, etc.

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4-Chlororesorcinol

4-chlororesorcinol structural formula

Structural formula

Business number 02A3
Molecular formula C6H5ClO2
Molecular weight 144.56
label

4-Chloro-1,3-benzenediol,

1,3-dihydroxy-4-chlorobenzene,

1-Chloro-2,4-dihydroxybenzene,

4-Chloro-1,3-dihydroxybenzene,

1,3-Dihydroxy-4-chlorobenzene,

1-Chloro-2,4-dihydroxybenzene,

ClC6H3(OH)2

Numbering system

CAS number:95-88-5

MDL number:MFCD00002273

EINECS number:202-462-0

RTECS number:VH0450000

BRN number:2042864

PubChem number:24892927

Physical property data

1. Properties: Colorless crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 106-110

5. Boiling point (ºC, normal pressure): 259

6. Boiling point (ºC, 18mmHg): 147

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): Undetermined

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: Undetermined

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

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

19. Solubility: Soluble in water, alcohol, ether, benzene and carbon disulfide.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, eye contact: 5%, severity of reaction: mild.

2. Acute toxicity: rat oral LD50: 369mg/kg; mouse abdominal LD50: 195mg/kg;

3. Reproductive toxicity

Rat oral TDLo: 2mg/kg (6-15 days after conception of female rats);

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 34.91

2. Molar volume (cm3/mol): 98.2

3. Isotonic specific volume (90.2K ): 273.1

4. Surface tension (dyne/cm): 59.7

5. Polarizability (10-24cm3): 13.83

Compute chemical data

1.Hydrophobic parameter meterCalculation reference value (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Yes Number of rotational chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 97.1

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 yet

Storage method

None yet

Synthesis method

Derived from the reaction of resorcinol and dichlorosulfonyl. Mix resorcinol and diethyl ether, stir and heat to reflux, and slowly add sulfur dichloride dropwise. Then raise the temperature to 60°C and keep warm for 1 hour. After recovering the ether, distill it under normal pressure, then distill the distillate under reduced pressure, and collect the 131°C (0.8-0.93kPa) or 160-164°C (4.0kPa) fraction to obtain the finished product.

Purpose

Used for organic synthesis, preparation of various ether derivatives, drawings and analytical reagents.

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4-Aminoantipyrine

4-aminoantipyrine structural formula

Structural formula

Business number 01TB
Molecular formula C11H13N3O
Molecular weight 203.24
label

1,5-dimethyl-2-phenyl-4-amino-3-pyrazolone,

4-Amino-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one,

4-amino-2,3-dimethyl-1-phenylpyrazolone-[5],

4-Aminoantipyrine crystal,

4-Aminoantipyraline,

4-Aminoantipyrine,

1,5-Dimethyl-2-phenyl-4-aminopyrazoline,

4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one,

Ampyrone

Numbering system

CAS number:83-07-8

MDL number:MFCD00003145

EINECS number:201-452-3

RTECS number:CD2480000

BRN number:181635

PubChem number:24890855

Physical property data

1. Character: light yellow crystal

2. Density (g/mL, 25/4℃): 0.8

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

4. Melting point (ºC): 109

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Ratio Optical rotation (º): Uncertain

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

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

p>

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

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

14. Critical temperature (ºC ): Uncertain

15. Critical pressure (KPa): Uncertain

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

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

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

19. Solubility: soluble Soluble in water, benzene and ethanol, slightly soluble in ether

Toxicological data

1. Acute toxicity:

Rat caliber LD50: 1700 mg/kg; rat abdominal LD50: 1200 mg/kg

Mouse caliber LC50: 800 mg/kg ; Mouse abdominal LC50: 270 mg/kg

2. Teratogenicity

E. coli: 312 ug/well; Salmonella: 5 umol/plate

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 58.10

2. Molar volume (cm3/mol): 168.3

3. Isotonic specific volume (90.2K): 442.1

4. Surface tension (dyne/cm): 47.5

5. Polarizability (10-24cm3): 23.03

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA): 49.6

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 305

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14, Number of uncertain chemical bond stereocenters: 0

15, Number of covalent bond units: 1

Properties and stability

1. In the presence of alkaline conditions and oxidants, it reacts with phenolic compounds to produce red dye.

2. It is harmful if taken orally and is irritating to the eyes, respiratory system and skin.

Storage method

Argon-filled sealed and stored in a cool, dry and dark place.

Synthesis method

1. Antipyrine is nitrosated with sodium nitrite, reduced with ammonium bisulfite and ammonium sulfite, hydrolyzed with sulfuric acid, and finally neutralized with liquid ammonia to obtain 4-aminoantipyrine. The process is as follows: Antipyrine and 50% sulfuric acid are mixed into a solution, which contains 38%-40% antipyrine and 11%-12% sulfuric acid. Flow this solution and sodium nitrite solution into the nitrosation reactor at the same time, control the flow rate of both, control the reaction temperature to 45-50°C, react under stirring, and use iodine powder starch test paper to measure the reaction end point to adjust the water flow rate. The nitrosantipyrine generated by nitrosation immediately flows into the reduction tank and reacts with the aqueous solution of the reducing agents ammonium bisulfite and ammonium sulfite prepared in the tank. Take a sample to measure the pH value and degree of reduction. The pH value is between 5.4-5.8 and the degree of reduction is about 15 (that is, the number of milliliters of 0.1N iodine solution consumed by 1ml of reducing solution). After the reduction is completed, the pH value is adjusted to 5.8-6.0, and the reduction degree is about 5. Raise the temperature to 100°C and hydrolyze for 3 hours. Lower the temperature to 80°C, neutralize with liquid ammonia to pH 7-7.5, and let stand for layering. Separate the waste water to obtain 4-aminoantipyrine oil (content above 80%). Press it into a crystallization tank, stir, cool and crystallize, and filter to obtain 4-aminoantipyrine.

2. Antipyrine is nitrosated, reduced by ammonium bisulfite and ammonium sulfite, hydrolyzed with sulfuric acid, and finally neutralized with liquid ammonia And 4-aminoantipyroline can be obtained.

Purpose

1. Used to determine alcohol, phenol, amines and their homologues. Chromatographic determination of alkylphenols.

2.Used as a chromogenic reagent for the photometric determination of phenols, alcohols, and amine organic compounds. And used as a reagent for polarographic determination of phenolic compounds.

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2,5-xylenol

2,5-xylenol structural formula

Structural formula

Business number 02A2
Molecular formula C8H10O
Molecular weight 122.16
label

1-Hydroxy-2,5-xylene,

2-hydroxy-p-xylene,

p-xylenol,

6-Methyl m-cresol,

1,4-dimethyl-2-hydroxybenzene,

2-Hydroxy-p-xylene,

p-Xylenol,

2,5-Dimethylphenol,

6-Methyl-m-cresol,

1,4-Dimethyl-2-hydroxybenzene,

disinfectant,

phenolic solvents,

drug,

plasticizer,

D

Numbering system

CAS number:95-87-4

MDL number:MFCD00002237

EINECS number:202-461-5

RTECS number:ZE5775000

BRN number:1099260

PubChem number:24893530

Physical property data

1. Properties: white crystal.

2. Boiling point (ºC, 101.3kPa): 211.5

3. Boiling point (ºC, 13.3kPa): 143

4. Boiling point (ºC, 2.67 kPa): 105

5. Melting point (ºC): 74.8

6. Relative density (g/mL, 25/25ºC, solid): 1.189

7. Relative density (g/mL, 80/4ºC): 0.9770

8. Flash point (ºC): 85

9. Kinematic viscosity (m2

sup>/s, 80ºC): 1.61×10-6

10. Kinematic viscosity (m2/s, 120ºC): 0.825×10 -6

11. Kinematic viscosity (m2/s, 160ºC): 0.528×10-6

12. Heat of evaporation (KJ/mol): 46.97

13. Heat of generation (KJ/mol): 246.85

14. Heat of combustion (KJ/mol) : 4333.51

15. Critical temperature (ºC): 449.9

16. Vapor pressure (kPa, 92ºC): 1.33

17. Solubility (%, 25ºC , water): 0.25

18. Solubility: Hardly soluble in water, miscible with ethanol, chloroform, ether, benzene, etc. Soluble in sodium hydroxide aqueous solution.

19. Refractive index at room temperature (n25): 1.511975

20. Relative density (25℃, 4℃ ): 0.899160

21. Relative density (20℃, 4℃): 0.977080

22. Crystal phase Phase standard heat of combustion (enthalpy) (kJ·mol-1): -4330.6

23. Crystal phase standard claims heat (enthalpy) (kJ·mol-1): -246.6

24. Gas phase standard combustion heat (enthalpy) (kJ·mol-1): -4415.6

25. Gas phase standard claimed heat (enthalpy) (kJ·mol -1): -161.6

26. Gas phase standard entropy (J·mol-1·K-1) : 395.87

27. Gas phase standard formation free energy (kJ·mol-1): -39.5

28. Gas phase standard hot melt (J·mol -1·K-1)：157.09

Toxicological data

1. Acute toxicity: Rat oral LD50: 444mg/kg; Rat LD50: 730mg/kg; kg;

2. Chronic toxicity/carcinogenicity

Mouse skin contact TDLo: 4000mg/kg/20W-I;

3. Vapor to eyes It has an irritating effect on respiratory tract mucosa.

Ecological data

Will not biodegrade. BOD5 (five-day biological oxygen demand): 0 This substance is harmful to the environment. Special attention should be paid to the pollution of air, water environment and water sources.

Water hazard class 3 (German regulations) (self-assessment via list): Extremely hazardous to water.

Do not allow this product to come into contact with groundwater, waterways, or sewage systems, even in small amounts.

Even extremely small amounts of product seeping into the ground can pose a hazard to drinking water.

It is also poisonous to fish and plankton in water bodies.

Do not discharge materials into the surrounding environment without government permission.

Toxic to organic matter in water.

Molecular structure data

1. Molar refractive index: 37.78

2. Molar volume (cm3/mol): 120.4

3. Isotonic specific volume (90.2K ): 297.5

4. Surface tension (dyne/cm): 37.2

5. Dielectric constant:

6. Dipole moment (10-30C·m,20ºC): 4.77

7. Polarizability: 14.9

Compute chemical data

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

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: 9

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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. Avoid contact with strong oxidants. Corrosive and toxic. Can burn when exposed to open fire.

2. Exist in oriental tobacco leaves and smoke.

3. Highly toxic!

Storage method

Store 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

1. It is produced from 2,5-dimethylaniline through diazotization and hydrolysis.

2. Tobacco: OR, 26.

Purpose

Used in organic synthesis as disinfectants, solvents, pharmaceuticals, plasticizers and wetting agents.

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Didi Didi

Didi Angstrom Structural Formula

Structural formula

Business number 01TA
Molecular formula C14H10Cl2O2
Molecular weight 281.13
label

Didi Didi Ai,

4-Chloro-α-(4-chlorophenyl)phenylacetic acid,

4-Chloro-α-(4-chlorophenyl)benzeneacetic acid,

Dichlorodiphenylacetic acid

Numbering system

CAS number:83-05-6

MDL number:MFCD00004248

EINECS number:201-451-8

RTECS number:AF5475000

BRN number:1913593

PubChem number:24861829

Physical property data

1. Character:White crystal


2. Density (g/mL,25/4℃): Undetermined


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


4. Melting point (ºC):167-169


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


6. Boiling point (ºC,5.2kPa): Unsure


7. Refractive index: Uncertain


8. Flashpoint (ºC): Unsure


9. Specific optical rotation (º): Unsure


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


11. Vapor pressure (kPa,25ºC): Unsure


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


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


14. Critical temperature (ºC): Unsure


15. Critical pressure (KPa): Unsure


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


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


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


19. Solubility: Uncertain

Toxicological data

1, acute toxicity:


Rat caliber LD50: 740 mg/kg; mouse caliber LD50 ：5900 mg/kg


2, reproductive toxicity


Rat caliber TDL0: 250 mg/kg, pregnant 15-19 Queen of days; rat caliber TDL0: 350 mg/kg, mating 7 Queen of Heaven;


3, teratogenicity


Drosophila caliber3700 umol/ L; rat caliber 150 mg/L/24H

Ecological data

None yet

Molecular structure data

1. Molar refractive index ：71.55

2. Molar volume (m3/mol）：204.6


3. isotonic specific volume (90.2K):550.3


4. Surface Tension (dyne/cm):52.3


5. Polarizability（10-24cm3):28.36


Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4.5


2. Number of hydrogen bond donors:1


3. Number of hydrogen bond acceptors:2


4. Number of rotatable chemical bonds:3


5. Topological molecular polar surface area (TPSA): 37.3


6. Number of heavy atoms: 18


7. Surface charge:0


8. Complexity:258


9. Isotopes Number of atoms:0


10. OK Number of atomic stereocenters:0


11. No Determine the number of atomic stereocenters:0


12. OK Number of stereocenters of chemical bonds:0


13. Uncertain number of stereocenters of chemical bonds:0


14. Total Number of price key units:1

Properties and stability

None yet

Storage method

Should be sealed, dry and protected from light.

Synthesis method

None yet

Purpose

Pesticide residue Quantitative analysis standards.

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2-amino-4-chlorophenol

2-amino-4-chlorophenol structural formula

Structural formula

Business number 02A1
Molecular formula C6H6ClNO
Molecular weight 143.57
label

5-Chloro-2-hydroxyaniline,

o-amino-p-chlorophenol,

2-amino-4-chlorophenol,

4-Chloro-2-aminophenol,

p-Chloro-o-aminophenol,

2-hydroxy-5-chloroaniline,

4-Chloro-2-aminophenol,

5-Chloro-2-hydroxyaniline,

H2NC6H3(Cl)OH,

4-Chloro-2-aminophenol,

p-Chloro-o-aminophenol,

5-Chloro-2-hydroxyaniline

Numbering system

CAS number:95-85-2

MDL number:MFCD00007694

EINECS number:202-458-9

RTECS number:SJ5700000

BRN number:774859

PubChem number:24892694

Physical property data

1. Appearance: White flaky crystal

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

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

4. Melting point (ºC): 140~141

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

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: Easily soluble in hot water, soluble in ethanol, ether, dilute acid and dilute alkali.

Toxicological data

1. Acute toxicity: Rat oral LD50: 690mg/kg; Mouse oral LD50: 1030mg/kg;

2. Mutagenicity

Microbial typhoid fever Salmonella mutation: 333μg/plate;

Ecological data

None yet

Molecular structure��Data

1. Molar refractive index: 37.26

2. Molar volume (cm3/mol): 102.0

3. Isotonic specific volume (90.2K ): 283.9

4. Surface tension (dyne/cm): 59.8

5. Dielectric constant:

6. Dipole moment (10-24cm3):

7. Polarizability: 14.77

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 5

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 99.1

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. It is irritating to the eyes, respiratory system and skin. Wear appropriate protective clothing if used in large quantities.

Storage method

Seal, dry, and store away from light.

Synthesis method

1.2-Nitro-p-chlorophenol sodium sulfide reduction method is obtained by nitrification and reduction of p-chlorophenol.

2. Hydrogenation reduction method of 2-nitro-p-chlorophenol 300g of 2-nitro-p-chlorophenol in a water-soluble suspension at a hydrogen pressure of 4.05Mpa and 60℃, PH=7 (60℃ ) conditions, using a nickel catalyst for reduction. The amount of hydrogen is 145L, and the pH is adjusted with 50g of sodium dihydrogen phosphate hydrate and 257.5g of sodium hydroxide (33%) aqueous solution. After the reaction is completed, release the pressure, wash with nitrogen and press it into the receiver, heat to 95°C, adjust pH to 10.7 (95°C) with sodium hydroxide, add activated carbon and diatomaceous earth, stir vigorously, and filter. Adjust the filtrate to pH=5.2 (20°C) with concentrated hydrochloric acid, cool to 0°C, filter and dry. Then it is treated with 4.5g of sodium bisulfite, filtered, and dried. This operation is repeated four times, and then distilled at 2.67kpa. The fractions around 80°C are collected and dried to obtain the product with a yield of 97.7%.

Purpose

Dye intermediates. Used to prepare acid medium RH, acidic complex violet 5RN and reactive dyes, etc. It can also be used to prepare the raw material drug chlorzoxazone.

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extended-reading:https://www.newtopchem.com/archives/44903
extended-reading:https://www.bdmaee.net/environmental-protection-catalyst/
extended-reading:https://www.newtopchem.com/archives/40292