Pu catalyst – Page 66

2-bromotoluene

Structural formula

Physical competition number	0293
Molecular formula	C7H7Br
Molecular weight	171.03
label	o-bromotoluene, 1-bromo-2-methylbenzene, 2-bromotoluene, o-Bromotoluene, 1-Bromo-2-methyl-benzene, CH3C6H4Br, Halogenated hydrocarbon solvents, aromatic compounds

Numbering system

CAS number:95-46-5

MDL number:MFCD00000068

EINECS number:202-421-7

RTECS number:XS7965500

BRN number:1904176

PubChem number:24851133

Physical property data

1. Properties: colorless liquid^[1]

2. Melting point (℃): -27.8^[2]

3. Boiling point (℃): 181.7^[3]

4. Relative density (water=1): 1.422^[4]

5. Relative vapor density (air=1): 5.9^[5]

6. Saturated vapor pressure (kPa): 1.33 (59.1℃)^[6]

7. Octanol/water partition coefficient: 3.43^[7]

8. Flash point (℃) : 78.89 (CC) ^[8]

9. Solubility: Insoluble in water, soluble in ethanol, ether, and benzene, miscible in carbon tetrachloride. ^[9]

Toxicological data

1. Acute toxicity^[10]

LD50: 1540mg/kg (rat oral)

LC50 : 6800mg/m³ (rat inhalation)

2. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability^[11] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm³ When, the degradation half-life is 9.8d (theoretical).

Molecular structure data

1. Molar refractive index: 38.76

2. Molar volume (cm³/mol): 121.8

3. Isotonic specific volume (90.2K ): 295.4

4. Surface tension (dyne/cm): 34.4

5. Dielectric constant:

6. Dipole moment (10-24cm3 ):

7. Polarizability: 15.36

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: 8

8. Surface charge: 0

9. Complexity: 70.8

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. Uncertain number of stereocenters of chemical bonds: 0

15. Covalency�Number of units: 1

Properties and stability

1. When exposed to high heat or burned, it decomposes and releases toxic gases. Combustible and toxic. After oxidation, o-bromobenzoic acid can be generated.

2. Stability^[12] Stable

3. Incompatible substances^[13] Strong oxidizing agent

4. Polymerization hazard^[14] No polymerization

5. Decomposition products^[15] Hydrogen bromide

Storage method

Storage Precautions^[16] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly 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. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Originated from o-toluidine through diazotization and substitution. Cool the solution of o-toluidine and 40% hydrobromic acid to 0-5°C, add sodium nitrite solution dropwise, and control the dropping speed to avoid the escape of a large amount of brown gas. After the addition is completed, stir for 15 minutes and test the end point with potassium iodide starch solution (it should turn blue immediately). After the diazotization is completed, add copper powder, heat carefully, raise the temperature to 25-30°C and stop heating. Control the natural temperature rise to not exceed 50°C, and nitrogen gas will escape from the reaction. Incubate at 50°C for 1 hour, then steam distill the reaction solution to obtain an oily substance, wash it with 30% liquid alkali, concentrated sulfuric acid, and water in sequence, and dry it with anhydrous calcium chloride to obtain refined o-bromotoluene.

Purpose

Used in organic synthesis and as solvent. ^[17]

p-methoxyacetophenone

Structural formula

Physical competition number	0154
Molecular formula	C9H11NO2
Molecular weight	165.19
label	N-(4-methoxyphenyl)acetamide, Acetaminophen, N-(4-Methoxyphenyl)acetamide, p-Acetanisidide, Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:51-66-1

MDL number:MFCD00014963

EINECS number:200-114-2

RTECS number:AE8290000

BRN number:387887

PubChem ID:None

Physical property data

1. Character: off-white crystal

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

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

4. Melting point (ºC): 130-132

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

6 . Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Undetermined

8. Flash point (ºC): Not determined

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: Insoluble in Cold water, soluble in hot water, benzene, acetic acid, ethanol and chloroform.

Toxicological data

1. Acute toxicity: mouse oral LD50: 1190mg/kg; rabbit LDLo: 3mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 47.20

2. Molar volume (cm³/mol): 146.5

3. Isotonic specific volume (90.2K): 367.6

4. Surface tension (dyne/cm): 39.6

5. Polarizability (10-24cm3): 18.71

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: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecule polar surface area 38.3

7.��Number of atoms: 12

8. Surface charge: 0

9. Complexity: 151

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. Poisonous. Can irritate skin and mucous membranes. Production equipment should be sealed and the workshop should be well ventilated. Operators should wear protective equipment. If it splashes on skin or eyes, rinse with water immediately.

2. Raw materials and products have certain toxicity, so the production process Pay attention to protection. Production equipment should be sealed to prevent inhalation of dust and contact with skin. The production site should be well ventilated. Operators should wear protective equipment.
　

Storage method

1. Store in a cool, dry place and away from light.

Plastic bag lined, iron barrel or wooden barrel outer. Store in a cool, dry and ventilated place. Protect from sun and moisture, and keep away from fire and heat sources. Store and transport according to regulations for toxic chemicals.

2. Use sealed packaging in large-mouth iron drums and store in a ventilated and dry place to prevent moisture and sunlight exposure. Loading, unloading and transportation should be carried out in accordance with the regulations on flammable and toxic substances.

Synthesis method

It is derived from acetylation of p-methoxyaniline. Method 1: React p-methoxyaniline and acetic acid, steam out the excess acetic acid in the reactant and the water generated by the reaction, and purify the reaction product by vacuum distillation. Raw material consumption quota: p-methoxyaniline 778kg/t. Method 2: Acetylation with acetic anhydride, add p-methoxyaniline into a 1000ml three-necked bottle, add acetic anhydride at 50°C, react at 70°C for 10 minutes, cool, filter, wash with water and dry. The yield is about 95%.

Purpose

Organic Synthesis. It manufactures dispersed navy blue 2GL and maroon-based GP, and is also an intermediate for dye dispersed navy blue HGL and medicine.

N-(5-chloro-2,4-dimethoxyphenyl)-3-hydroxy-2-naphthylcarboxamide

Structural formula

Physical competition number	0254
Molecular formula	C19H16ClNO4
Molecular weight	357.79
label	C.I. Ice dye coupling component 12, Naphthol AS-ITR, Naphto AS-ITR, Acco Naf-Sol AS-ITR, Amanil Naphthol AS-ITR, Fluorescent dyes

Numbering system

CAS number:92-72-8

MDL number:MFCD00021635

EINECS number:202-182-9

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: light gray or green powder.

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

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

4. Melting point (ºC): 193-194

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

6. Boiling point (ºC, 94.7kpa): 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: Easily soluble in acetone, soluble in pyridine , ethanol and benzene, insoluble in sodium carbonate solution. It is a yellow solution with green fluorescence in sulfuric acid; it is a yellow solution in sodium hydroxide. Stable to air.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 98.80

2. Molar volume (cm³/mol): 260.8

3. Isotonic specific volume (90.2K ): 714.9

4. Surface tension (dyne/cm): 56.4

5. Polarizability (10^-24cm³): 39.16

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 4.8

2. Hydrogen bond donor�Number of bonds: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Tautomers Number: 9

6. Topological molecule polar surface area 67.8

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 463

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain Number of atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15 .Number of covalent bond units: 1

Properties and stability

Stable to air, dip dyeing temperature is 30ºC and pad dyeing temperature is 90ºC.

Storage method

This product should be sealed and stored in a cool place.

Synthesis method

Using 2,3-acid and 2,4-dimethoxy-5-chloroaniline as raw materials, 2,3-acid is first made into sodium salt in chlorobenzene medium, and then mixed with 2,4-acid in the presence of PCl3 Dimethoxy-5-chloroaniline is condensed, and the finished product is obtained through neutralization, distillation, filtration and drying.

Purpose

Nathophenol AS-ITR is mainly used as a dyeing primer for cotton to dye red. For example, it can be used with red base ITR and red base KL to dye bright pink. High affinity to cotton. It is also used for dyeing viscose fiber, silk, nylon, printing cotton and manufacturing lake pigments.

DL-4-fluorophenylalanine

Structural formula

Physical competition number	0153
Molecular formula	C9H10FNO2
Molecular weight	183.18
label	4-fluoro-DL-phenylalanine, 3-(4-Fluorophenyl)-DL-alanine, DL-Phe(p-F), H-DL-Phe(p-F)-OH

Numbering system

CAS number:51-65-0

MDL number:MFCD00002600

EINECS number:200-113-7

RTECS number:AY6315000

BRN number:29338793

PubChem number:24894885

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): 263~264℃ (253~255℃) decomposes.

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 Combustion 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. Logarithmic 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 acetic acid and alkali, about 10mg of product can be dissolved in 1ml of water.

Toxicological data

1. Acute toxicity: mouse abdominal cavity LD50: >1mg/kg

4. Mutagenicity: Mutation microorganismsTEST system: Microorganisms – not otherwise specified: 50umol/L; Mutation microorganismsTEST system: mold – Neurospora crassa: 1mg /L; Gene conversion and mitotic recombinationTEST system: yeast-Saccharomyces cerevisiae: 1200ppm; Sex chromosome loss and nondisjunctionTEST system: yeast-Saccharomyces cerevisiae: 1200ppm; Cytogenetic analysisTEST system: Human lymphocytes: 50umol/L; Cytogenetic analysisTEST System: rodent-hamster lung: 550umol/L; DNA inhibitionTEST system: rodent-rabbit kidney: 500umol/L

Ecological data

None

Molecular structure data

1. Molar refractive index: 45.48

2. Molar volume (cm³/mol): 141.6

3. Isotonic specific volume (90.2K): 378.9

4. Surface tension (dyne/cm): 51.2

5. Polarizability (10-24cm3): 18.03

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: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 63.3

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 179

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

None

Storage method

Should be kept sealed.

Synthesis method

None

Purpose

E. coli growth inhibitor. Phenylalanine antagonist. Protein synthesis inhibitor.

neostigmine methyl sulfate

Structural formula

Physical competition number	0152
Molecular formula	C13H22N2O6S
Molecular weight	334.4
label	Neostigmine mesylate, N,N,N-trimethyl-2-[(dimethylamino)formyloxy]anilinium methanesulfonate, 3-(N,N-Dimethylcarbamoyloxy)-N,N,N,-trimethylanilinium methyl sulfate

Numbering system

CAS number:51-60-5

MDL number:MFCD00011796

EINECS number:200-109-5

RTECS number:CY1225000

BRN number:None

PubChem number:24897553

Physical property data

1. Character:White crystal. Odorless. Bitter taste.

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 142～145℃

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

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

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical 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. Oil and water (octanol/Log value of water) partition coefficient: not OK

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

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

19. Solubility: 1gProduct soluble in10mlWater, slightly soluble in ethanol.

Toxicological data

None

Ecological data

None

Molecular structure data

None

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: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 104

7. Number of heavy atoms: 22

8. Surface charge: 0

9. Complexity: 337

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: 2

Properties and stability

None

Storage method

None

Synthesis method

Meta-dimethylaminophenol and dimethylcarbamoyl chloride are esterified to obtain neostigmine base, and then methyl bromide is used to react to form a quaternary ammonium salt to obtain bromoxine Strytigmine. If the neostigmine base is reacted with dimethyl sulfate to form a quaternary ammonium salt, neostigmine methyl sulfate is produced.

Purpose

This product has a reversible cholinesterase inhibitory effect, resulting in acetylcholine not being enzymatically decomposed. It exists in cholinergic nerve endings for a long time and has the effect of exciting smooth muscle and skeletal muscles; it has a strong effect on skeletal muscles and has a small miotic force; it is mostly used for myasthenia gravis, postoperative abdominal distension and urinary retention, and can also be used for Detoxification of supraventricular paroxysmal tachycardia and tubocurarine overdose. Neostigmine methyl sulfate is for injection.

dimethylglyoxime

Structural formula

Physical competition number	0292
Molecular formula	C4H8N2O2
Molecular weight	116.12
label	diacetyl oxime, nickel reagent, diacetyl oxime, dimethylglyoxime, 2,3-butanedionedioxime, 2,3-diisonitrosobutane, Diacetyldioxime, (CH3)2C2(NOH)2, 2,3-diisonitrosobutane, Diacetyldioxime, 2,3-Butandion dioxime, color developer, extraction agent

Numbering system

CAS number:95-45-4

MDL number:MFCD00002117

EINECS number:202-420-1

RTECS number:EK2975000

BRN number:506731

PubChem number:24865222

Physical property data

1. Properties: white triclinic crystal or crystalline powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 238～240

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): 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 ethanol, ether, acetone and pyridine, almost Insoluble in water.

Toxicological data

1. Acute toxicity: rat oral LDLo: 250mg/kg;

2. Mutagenicity

Hamster embryo morphological transformation: 100μg/L;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 28.41

2. Molar volume (cm³/mol): 98.8

3. Isotonic specific volume (90.2K ): 244.6

4. �Surface tension (dyne/cm): 37.5

5. Polarizability (10-24cm3): 11.26

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 0.7

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 4

6. Topological molecular polar surface area (TPSA): 61.7

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 119

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: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

1. Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep sealed.

2. Keep away from fire sources and store away from oxidants and acidic substances.

Synthesis method

1. Obtained from the reaction of diacetyl oxime and hydroxylamine-sodium sulfonate. Add diacetyl oxime to the hydroxylamine-sodium sulfonate solution, heat to 70°C, and keep warm for several hours to precipitate diacetyl oxime crystals. After cooling, filter immediately and wash with ice water until no more sulfate is contained. , that’s it. Hydroxylamine-sodium sulfonate can be prepared as follows: mix sodium nitrite with crushed ice, add a suspension of sodium bisulfite and water while stirring, then add glacial acetic acid from below the liquid surface while stirring, and then add Add concentrated hydrochloric acid and crushed ice to keep the reaction solution below 0°C. Use Congo red test paper to test for an acidic reaction. Filter to remove the insoluble precipitate to obtain a hydroxylamine-sodium sulfonate solution.

2.Add 70% sodium bisulfite suspension to 10% sodium nitrite ice water below 0°C under stirring In the mixture, stir continuously, add glacial acetic acid under the liquid surface, and then add a mixture of concentrated hydrochloric acid and crushed ice. During the reaction, add ice to control the temperature not to exceed 0°C. After the reaction, the solution is acidic to Congo red:

Filter out the insoluble matter to obtain an acidic solution of sodium hydroxysulfamate. Add diacetyl oxime to the above acidic solution, stir and heat to 70-80°C, maintain for more than 2 hours, let it stand, and filter after the crystallization is complete. Wash the crystals with water until neutral, spin dry and dissolve in ethanol, then add an appropriate amount of activated carbon for decolorization, evaporate, concentrate and dry to obtain white dimethylglyoxime crystals.

Purpose

1. Used for the verification and determination of nickel. Separate nickel from cobalt and other metals, and separate palladium from tin, gold, rhenium, iridium, etc. Photometric determination of cyanide, nickel, and palladium.

2.Spectrophotometric method for determination of chromogenic reagents such as nickel, weighing method for determination or precipitation separation of Ni²⁺ , Pd²⁺ and other precipitants. It can also be used as an extraction agent.

D-(-)-Threose

Structural formula

Physical competition number	0291
Molecular formula	C4H8O4
Molecular weight	120.11
label	D-threose, Sutang, Threose

Numbering system

CAS number:95-43-2

MDL number:MFCD00043042

EINECS number:202-418-0

RTECS number:None

BRN number:1721696

PubChem number:24900449

Physical property data

1. Properties: deliquescent crystals, sweet taste.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 126-136

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): 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: Easily soluble in water, slightly soluble in alcohol, difficult to Soluble in ether and petroleum ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 24.82

2. Molar volume (cm³/mol): 70.7

3. Isotonic specific volume (90.2K ): 204.9

4. Surface tension (dyne/cm): 70.5

5. Polarizability (10-24cm3): 9.84

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.9

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 69.9

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 84.1

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 2

12. Uncertain number of atomic stereocenters: 1

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

None

Storage method

None

Synthesis method

None

Purpose

None

DL-homatropine hydrobromide

Structural formula

Physical competition number	0151
Molecular formula	C16H22BrNO3
Molecular weight	356.3
label	homatropine hydrobromide, Alpha-Hydroxyphenylacetate Hydrobromide, 8-Methyl-8-azabicyclo[3.2.1]octan-3-ol, Phenyl glycoltropine hydrobromide, Tropine mandelate hydrobromide, anticholinergics, Mydriatic medicine

Numbering system

CAS number:51-56-9

MDL number:MFCD00012676

EINECS number:200-105-3

RTECS number:YM5602000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: white orthorhombic bipyramidal prism crystal or powder. Odorless. Very bitter taste.

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

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

4. Melting point (ºC): 212 (partially decomposed)

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

6. Boiling point (ºC, 5.2kPa ): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

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

19. Solubility: 1g product dissolves in 6ml water , 40ml ethanol, 420ml chloroform, insoluble in ether. Its solubility decreases with increasing temperature.

Toxicological data

1. Acute toxicity:; rat abdominal LD50: 154mg/kg; mouse intravenous LD50: 107mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 76.15

2. Molar volume (cm³/mol): 226.1

3. Isotonic specific volume (90.2K ): 606.0

4. Surface tension (dyne/cm): 51.5

5. Polarizability (10-24cm3): 30.19

Compute chemical data

None

Properties and stability

None

Storage method

Should be sealed, dry and protected from light.

Synthesis method

None

Purpose

This product is a synthetic anticholinergic drug that blocks acetylcholine and paralyzes the pupillary sphincter and cycloplegic muscles, causing mydriasis and accommodation paralysis. It is faster and weaker than atropine and is suitable for eye examinations. and optometry.

N-cyclohexyl-2-benzothiazole sulfenic acid amide

Structural formula

Physical competition number	0290
Molecular formula	C13H16N2S2
Molecular weight	264.41
label	Accelerator CM CBS, Accelerator CM CBS, accelerator, Catalysts and auxiliaries

Numbering system

CAS number:95-33-0

MDL number:MFCD00022872

EINECS number:202-411-2

RTECS number:DL6250000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: white or light gray powder.

2. Relative density (g/mL, 20℃): 1.27-1.30

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

4. Melting point (ºC): 90-108

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

6. Boiling point (ºC, KPa): Undetermined Determined

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. Saturation 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: soluble in benzene; methylene chloride; tetracycline Carbon chloride; ethyl acetate; acetone, slightly soluble in ethanol and gasoline, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 77.63

2. Molar volume (cm³/mol): 208.9

3. Isotonic specific volume (90.2K ): 578.4

4. Surface tension (dyne/cm): 58.6

5. Polarizability (10-24cm3): 30.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 78.5

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 244

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.NoThe number of stereocenters of certain chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

1. Soluble in benzene, methylene chloride, carbon tetrachloride, ethyl acetate, acetone, slightly soluble in ethanol and gasoline, insoluble in water. It can gradually decompose when exposed to heat for a long time.
2. This product has low toxicity.
3. It can gradually decompose when exposed to heat for a long time.

Storage method

Store in a cool, dry and ventilated place, protected from moisture, fire and sun. Storage period is 6 months. It may clump easily during long-term storage, but it does not affect use.

Synthesis method

It is obtained by the reaction of accelerator M (2-thiol benzothiazole) and cyclohexylamine. Mix accelerator M and cyclohexylamine aqueous solution, add sodium hypochlorite dropwise under stirring to oxidize to obtain a crude product, separate the solid material, wash it with water until neutral, and dry it below 75°C to obtain the finished product.

Purpose

Mainly used in tires, rubber shoes, rubber hoses, tapes, cables, general industrial products, etc.

atropine

Structural formula

Physical competition number	0150
Molecular formula	C9H23NO3
Molecular weight	289.37
label	(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl) 3-hydroxy-2-phenyl-propionate, belladonnaine, Solanine, m-methoxybenzaldehyde, 3-Methoxybenzaldehyde, Solanin, solanine, Eggplant spirit, Hyoscyamine, Tropine tropate, endo-(±)-α-(Hydroxymethyl)benzeneacetic acid 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester

Numbering system

CAS number:51-55-8

MDL number:MFCD00022622

EINECS number:200-104-8

RTECS number:CK0700000

BRN number:91260

PubChem number:24890401

Physical property data

1. Properties: White needle-like crystals. Sensitive to light and air. Sublime at 93-110℃ in high vacuum. 2. Density (g/mL, 25/4℃): Not determined

3. Relative vapor density (g/mL, air=1): Not determined

4. Melting point (ºC): 2855. Boiling point (ºC, normal pressure): Undetermined

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

7. Refractive index: Undetermined

8. Flash point ( ºC): Undetermined

9. Specific optical 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. Oil and water (octanol/ Log value of the distribution coefficient (water): Undetermined

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

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

19. Solubility: 1g is soluble in 455ml water, 90ml 80℃ water, 2ml ethanol, 1.2ml 60℃ ethanol, 27ml glycerol, 25ml ether and 1ml chloroform, also soluble in benzene and dilute acid. The pH of a 0.0015mol/L solution is 10.0

Toxicological data

1. Acute toxicity: Rat oral LD50: 500mg/kg

Mouse oral LD50: 75mg/kg

Ecological data

1. Other harmful effects: This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. MooreEmissivity: 80.78

2. Molar volume (cm³/mol): 242.4

3. Isotonic specific volume (90.2K): 646.1

4. Surface tension (dyne/cm): 50.4

5. Polarizability (10-24cm3): 32.02

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 1.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 5

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 49.8

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 353

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 2

12. Uncertain number of atomic stereocenters: 1

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

Stable under normal temperature and pressure

Avoid light, open flame, and high temperature

Storage method

Filled with argon, sealed at 0 degrees Celsius, and stored in a dry place away from light.

Synthesis method

Hyoscyamine (L-body) is extracted from belladonna leaves, and then refined through racemization and recrystallization. It can also be obtained artificially.

Purpose

Atropine is a parasympathetic nerve inhibitor that can be used as an eye dilator and laxative; it can relieve hay fever, cold nasal obstruction and intestinal spasm; it can be used to treat nocturia in children, and is sometimes used to relieve ureteral and bile duct spasm; and It can be used to treat poisoning caused by organophosphorus. As an anticholinergic drug, atropine’s various pharmacological effects are not conducive to its clinical application. Some substitutes with specific effects have been synthesized, such as homatropine as a pupil dilator. Atropine is highly toxic and can cause blurred vision, stasis of secretion, vasodilation, high fever, excitement, agitation and delirium when the dose is too high. It is an antagonist of morphine, pilocarpine, physostigmine, etc.

Biochemical research. A reagent for assaying gold.