Pu catalyst – Page 26

Preparation method of dioctyltin dimercaptoacetate

Dioctyltin dimercaptoacetate is an important organotin compound, which is widely used in plastic stabilizers, catalysts and other fields because of its excellent thermal properties. It has attracted much attention due to its stability and good processing performance. Its preparation method usually involves multi-step chemical reactions, and a typical synthesis process will be introduced in detail below.

Initial raw material preparation

The preparation of dioctyltin dimercaptoacetate first requires the preparation of a series of chemical raw materials, mainly including ethanol, concentrated hydrochloric acid, sodium chloride, C7-C8 fatty alcohol (such as isooctyl alcohol), metallic tin, hydrogen chloride gas, methyl acrylate , thioglycolic acid, benzene, 2-ethylisooctyl chloroacetate, ion exchange resin, toluene, carbonate, sodium thiosulfate and water. These raw materials play different roles in the synthesis process, such as providing reactive groups, adjusting the pH value of the reaction medium, and serving as catalysts or solvents.

Overview of preparation steps

1. Synthesis of dioctyltin dichloride

First, dioctyltin dichloride is prepared by reacting dioctyltin with hydrogen chloride in an appropriate solvent. This process is often carried out under heating conditions and requires good stirring to promote complete reaction. After the reaction is completed, pure dioctyltin dichloride is isolated by filtration or distillation.

2. Synthesis of isooctyl thioglycolate

Next, isooctyl thioglycolate is synthesized through a two-step reaction of esterification and thiolation. In the esterification stage, chloroacetic acid and isooctyl alcohol react under the action of a catalyst to form the corresponding ester. Subsequently, thiolation is carried out through the Bunte salt method to convert the ester into thioglycolic acid ester. The yield of the product in this step can reach 91.5%, and the purity reaches 98.5%.

3. Synthesis of bis(isooctyl thioglycolate) di-n-octyltin

The final step is to react dioctyltin dichloride with pre-synthesized isooctyl thioglycolate to form the target product dioctyltin dimercaptoacetate. This step is usually carried out in a four-neck flask equipped with an electric stirrer, constant pressure funnel, thermometer and condenser tube to ensure controllable reaction conditions. Add a suitable solvent to the reaction system and heat it at an appropriate temperature to replace the chlorine atom with the mercapto group of isooctyl thioglycolate to generate the final product.

Post-processing and purification

After completing the above reaction, the product needs to be post-processed and purified. This usually includes precipitation, filtration, washing to remove unreacted materials and by-products, and then further purification by vacuum distillation or column chromatography to obtain high purity dioctyltin dimercaptoacetate.

Safety and environmental considerations

When performing such chemical synthesis, strict laboratory safety practices and personal protective equipment must be worn, as organotin compounds and their precursors can be toxic. In addition, considering environmental protection, waste generated during the synthesis process should be properly disposed of to avoid environmental pollution.

Conclusion

The preparation of dioctyltin dimercaptoacetate is a complex chemical process involving a variety of chemical reactions and operating steps. By precisely controlling the reaction conditions and optimizing the synthesis route, the yield and purity of the product can be effectively improved to meet the demand for high-quality organotin compounds in different application fields. With the advancement of science and technology, more environmentally friendly and efficient synthesis methods are constantly being explored to meet the requirements of sustainable development.

Extended reading:

DMCHA – Amine Catalysts (newtopchem.com)

Dioctyltin dilaurate (DOTDL) – Amine Catalysts (newtopchem.com)

Polycat 12 – Amine Catalysts (newtopchem.com)

N-Methylmorpholine

4-Formylmorpholine

Phenylarsinic acid

Structural formula

Business number	02D6
Molecular formula	C6H7AsO3
Molecular weight	202.04
label	Ai3-16050[qr], Arsonicacid,phenyl-, Arsonicacid,phenyl-[qr], Kyselinabenzenarsonova, Monophenylarsonic acid, Phenylarsenic acid, Phenyl-arsonicaci, Phenylarsonic acid[qr]

Numbering system

CAS number:98-05-5

MDL number:MFCD00002097

EINECS number:202-631-9

RTECS number:CY3150000

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: White crystalline powder.

2. Density (g/mL,25℃): 1.76

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

4. Melting point (ºC): 160

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

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

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 (mmHg, 55ºC): Undetermined

12. Saturated vapor pressure (kPa, 25 ºC): Not determined

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 partition coefficient (water): undetermined

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Rat oral LD50: 50mg/kg;
MouseOral LD50：270μg/kg;
-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA”>Rabbit intravenous injectionLD50:16mg/kg;

Ecological data

It is extremely harmful to water and toxic to fish. Do not let the product enter the water body.

Molecular structure data

None

Compute chemical data

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

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:

6. Topological molecular polar surface area (TPSA): 57.5

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. 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

Does not decompose under normal temperature and pressure. Avoid contact with oxidants.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. 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 equipment that are prone to sparks
Tools. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

After diazotization of aniline and Arsenous acid reaction is obtained.

Purpose

is used as an analytical reagent.

neopentyl alcohol

Structural formula

Business number	01K8
Molecular formula	C5H12O
Molecular weight	88.15
label	2,2-Methyl-1-propanol, tert-butylmethanol, tert-Butyl carbinol, 2,2-Dimethylpropanol, Neopentanol, Neopentyl alcohol, alcohol solvents, aliphatic compounds

Numbering system

CAS number:75-84-3

MDL number:MFCD00004682

EINECS number:200-907-3

RTECS number:None

BRN number:1730984

PubChem number:24865983

Physical property data

1. Properties: colorless crystals with mint smell.

2. Density (g/mL, 20℃): 0.811

3. Solubility parameter (J·cm^-3)^0.5: 19.265

4. Melting point (ºC): 52.5

5. Boiling point (ºC, normal pressure): 113~114

6. van der Waals area (cm²·mol^-1): 9.170×10⁹

7. Refractive index ( 50ºC): 1.3915

8. Flash point (ºC, closed): 36

9. van der Waals volume (cm³·mol^-1): 62.610

10. Gas phase standard entropy (J·mol^-1·K^-1): 366.85 p>

11. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -3283.2

12. Liquid phase standard claimed heat (enthalpy) ( kJ·mol^-1): -399.4

13. Liquid phase standard entropy (J·mol^-1·K^-1): 229.3

14. Liquid phase standard free energy of formation (kJ·mol^-1): -175.23

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 (%, water, 20ºC): 0.039

20. Dissolution Properties: Slightly soluble in water, miscible with many organic solvents such as alcohols, ethers, ketones, esters and aromatic hydrocarbons, and also miscible with mineral oil and vegetable oil.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 26.71

2. Molar volume (cm³/mol): 108.6

3. Isotonic specific volume (90.2K ):242.9

4. Surface tension (dyne/cm): 25.0

5. Polarizability (10^-24cm³) :10.59

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 33.7

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 has the chemical reactivity of primary alcohols. Highly flammable. When using, avoid inhaling the dust of this product and avoid contact with eyes and skin.

2. Exist in smoke.

Storage method

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

Synthesis method

1. Preparation method:

In a reaction bottle equipped with a stirrer, thermometer, and dropping funnel, add 800g of 30% hydrogen peroxide, cool it in an ice bath, and add dropwise a dilute solution composed of 800g of concentrated sulfuric acid and 310g of crushed ice while stirring and cool it to below 10°C. For sulfuric acid, control it at 5-10°C and finish adding it in about 20 minutes. Then, 224.4g (2.0mol) of 2,4,4-trimethyl-1-pentene (2) was added dropwise, and the addition was completed in 5 to 10 seconds. Remove the ice bath and stir the reaction at 25°C for 24 hours. Separate the organic layer and cool it in an ice bath, add 500g of 70% sulfuric acid dropwise with vigorous stirring, and keep the internal temperature at 15 to 25°C, which will take about 67 to 75 minutes. After the addition is completed, stir at 5 to 10°C for 30 minutes. Leave to stand for 1 to 3 hours, separate the organic layer, pour into 1000 mL of water, and distill under normal pressure (foam may appear, and distillation can be stopped at this time). After cooling the distilled liquid, separate the organic layer, dry it over anhydrous sodium sulfate^①, fractionate, collect the fractions between 111 and 113°C to obtain 2,2-dimethyl-1-propanol^②(1) 60～70, yield 34%～40%. Note: ① Dry thoroughly before distillation, otherwise the product will form an azeotrope (80~85℃) with water, which will affect the yield. ② This reaction is similar to the hydrogen peroxide oxidation of ethyl-propyl benzene to produce phenol and acetone. Under acidic conditions, the peroxide is rearranged to produce alcohol and acetone. ^[1]

Purpose

Solvent, raw material for organic synthesis.

Phenyltrimethylammonium iodide

Structural formula

Business number	02D5
Molecular formula	C9H14IN
Molecular weight	263.12
label	Trimethylphenylammonium iodide, Phenyltrimethylamine iodide, (CH3)3N(I)C6H5, N,n,n-trimethylaniliniumiodide, N,n,n-trimethyl-benzenaminiuiodide, N,n,n-trimethylbenzenaminiiumiodide, N,n-dimethylanilinemethiodide, Phenyltrimethyl-ammoniodide, Trimethylanilliniumiodide, Trimethylphenyl-ammoniuiodide, Phenyltrimethylammonium iodide

Numbering system

CAS number:98-04-4

MDL number:MFCD00011791

EINECS number:202-630-3

RTECS number:BT2450000

BRN number:3916752

PubChem number:24849650

Physical property data

1. Appearance: white powder.

2. Density (g/mL,25℃): Undetermined

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

4. Melting point (ºC): 227

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

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

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 (mmHg, 55ºC): Undetermined

12. Saturated vapor pressure (kPa, 25 ºC): Not determined

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 partition coefficient (water): undetermined

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Mouse peritoneal cavity LD50: 55mg/kg;
-US; mso-fareast-language: ZH-CN; mso-bidi-language: AR-SA”>Mouse subcutaneous LD50: 85mg /kg;
MouseIntravenous injectionLD50：5620μg/kg;

Ecological data

This substance is slightly harmful to water.

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: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA):0

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 95.8

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 number of chemical bond stereocenters: 0

15. Covalent bond unit�Quantity: 2

Properties and stability

Avoid contact with oxidants and light.

Storage method

Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Store in dark place. Use explosion-proof lighting and ventilation facilities. Do not use sparks easily
machinery, equipment and tools. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None

Purpose

None

2-naphthyl benzoate

Structural formula

Business number	0269
Molecular formula	C17H12O2
Molecular weight	248.28
label	naphthol benzoate, Beta-naphthyl benzoate, 2-naphthyl benzoate, naphthyl benzoate, 2-Naphthylbenzoate, Benzonaphthol, β-Naphthyl Benzoate, 2-Naphthyl Benzoate

Numbering system

CAS number:93-44-7

MDL number:MFCD00014320

EINECS number:202-247-1

RTECS number:None

BRN number:2052424

PubChem ID:None

Physical property data

1. Properties: White crystalline powder. The color becomes darker after being left for a long time.

2. The standard heat of combustion (enthalpy) of the crystal phase (kJ·mol^-1): -8219.9

3. The standard claim heat of the crystal phase ( Enthalpy) (kJ·mol^-1): -184.8

4. Melting point (ºC): 107

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 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/water) Log value of distribution coefficient: Undetermined

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

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

19. Solubility: Easily soluble in hot ethanol, glycerol and chloroform, slightly soluble in ether, almost insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 75.74

2. Molar volume (cm³/mol): 206.9

3. Isotonic specific volume (90.2K ): 548.5

4. Surface tension (dyne/cm): 49.3

5. Polarizability (10^-24cm³): 30.02

Compute chemical data

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

2. HydrogenNumber of bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Tautomerism Number of bodies: None

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 306

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. No Determine the number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

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

Synthesis method

None

Purpose

Used in organic synthesis. Paraffin hardener.

2,2-Dimethylbutane

Structural formula

Business number	01K7
Molecular formula	C6H14
Molecular weight	86.18
label	new hexane, Neohexane, gasoline additives

Numbering system

CAS number:75-83-2

MDL number:MFCD00009321

EINECS number:200-906-8

RTECS number:EJ9300000

BRN number:1730736

PubChem number:24864699

Physical property data

1. Properties: colorless liquid with a slight odor at room temperature. ^[1]

2. Melting point (℃): -99.9^[2]

3. Boiling point (℃): 49.7^[3]

4. Relative density (water = 1): 0.649^[4]

5. Relative vapor Density (air=1): 3.0^[5]

6. Saturated vapor pressure (kPa): 36.9 (20℃)^[6]

7. Heat of combustion (kJ/mol): -4159.5^[7]

8. Critical temperature (℃): 216.2^[8]

9. Critical pressure (MPa): 3.1^[9]

10. Octanol/water partition coefficient: 3.82^[10]

11. Flash point (℃): -47.8 (CC) ^[11]

12. Ignition temperature ( ℃): 405^[12]

13. Explosion upper limit (%): 7.0^[13]

14. Explosion Lower limit (%): 1.2^[14]

15. Solubility: insoluble in water, soluble in ethanol, ether, acetone, benzene, easily soluble in petroleum ether, tetrachlorine carbon. ^[15]

16. Flash point (ºC): 425

17. Critical density (g·cm^-3) : 0.241

18. Critical volume (cm³·mol^-1): 358

19. Critical compression factor: 0.279

20. Eccentricity factor: 0.234

21. van der Waals area (cm²·mol^-1): 9.830×10⁹

22. van der Waals volume (cm³·mol^-1): 68.240 p>

23. Heat of evaporation (b.p,) (kJ/mol): 26.322

24. Heat of fusion (kJ/mol): 0.5798

25. Heat of generation ( 25 ºC, liquid, constant pressure) / (kJ·mol): -213.53

26. Specific heat capacity (25 ºC, liquid, constant pressure) / [kJ/(kg·K)]: 2.20

27. Total combustion calorific value (KJ/mol): 4121.29

28. Minimum combustion calorific value (KJ/mol): 3842.97

29. Aniline point ( ºC): 81.2

30. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4175.76

31. Gas phase standard claimed heat (Enthalpy) (kJ·mol^-1): -186.10

32. Gas phase standard entropy (J·mol^-1·K^-1): 358.4

33. Gas phase standard free energy of formation (kJ·mol^-1): -9.9

34. Gas phase Standard hot melt (J·mol^-1·K^-1): 141.5

35. Liquid phase standard combustion heat (enthalpy) (kJ· mol^-1): -4148.06

36. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -213.80

37. Liquid phase standard entropy (J·mol^-1·K^-1): 274.26

38. Liquid phase standard Free energy of formation (kJ·mol^-1): -12.80

39. Liquid phase standard hot melt (J·mol^-1·K^-1)：189.67

Toxicological data

1. Acute poison�� No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No data yet

4. Other harmful effects^[16] This substance may be harmful to the environment and should be Pay special attention to contamination of surface water, soil, atmosphere and drinking water.

Molecular structure data

1. Molar refractive index: 29.81

2. Molar volume (cm³/mol): 127.6

3. Isotonic specific volume (90.2K ): 265.9

4. Surface tension (dyne/cm): 18.8

5. Dielectric constant (F/m): 1.88

6. Polar Chemical rate (10^-24cm³): 11.81

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 29.8

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. The chemical properties are relatively stable, and halogenation reaction occurs under the action of sunlight or ultraviolet light to generate halogen derivatives. During the nitrification reaction, nitro compounds are produced. Solubility: Insoluble in water, miscible with alcohol, ether, acetone, benzene and petroleum ether. The solubility is similar to that of hexane and 2-methylpentane. Steam and air can easily form explosive mixtures, which can cause combustion and explosion when exposed to open flames or high heat.

2. Stability^[17] Stability

3. Incompatible substances^[18] Strong oxidants, strong acids, strong bases, halogens

4. Polymerization hazards^[19] No polymerization

Storage method

Storage Precautions^[20]Stored in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 29℃. Keep container tightly sealed. 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. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Refining method: Unsaturated compounds are removed by washing with concentrated sulfuric acid. Moisture can be removed with calcium chloride, phosphorus pentoxide, metallic sodium or solid desiccant.

Purpose

1. Gas chromatography analysis standards. Agrichemical intermediates. It has a high octane number and can be used as an additive for motor gasoline and aviation gasoline.

2. Used as solvent, additive for aviation gasoline and motor gasoline, also used in organic synthesis and used as gas chromatography comparison sample. ^[21]

7,12-Dimethylbenzo[α]anthracene

Structural formula

Business number	0195
Molecular formula	C20H16
Molecular weight	256.34
label	9,10-dimethyl-1.2benzanthracene, Dimethylbenzanthracene, 1,4-Dimethyl-2,3-benzophenanthrene, 9,10-Dimethyl-1,2-benzanthracene, Dimethylbenzanthrene, Aromatic hydrocarbons

Numbering system

CAS number:57-97-6

MDL number:MFCD00003600

EINECS number:200-359-5

RTECS number:CW3850000

BRN number:1912135

PubChem number:24893738

Physical property data

1. Properties: Slightly yellow-green leaf-shaped crystals. It fluoresces blue-violet under ultraviolet light.

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

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

4. Melting point (ºC): 122～123

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: Easily soluble in benzene, soluble in acetone , slightly soluble in ethanol, insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 89.43

2. Molar volume (cm³/mol): 224.3

3. Isotonic specific volume (90.2K): 594.0

4. Surface tension (dyne/cm): 49.1

5. Dielectric constant (F/m): 3.13

6. Polarizability (10^-24cm³): 35.45

Compute chemical data

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

2. Hydrogen bond supplyNumber of ��: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Tautomers Number: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 346

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

1. Exist in smoke.

2. It is carcinogenic.

Storage method

This product should be kept sealed.

Synthesis method

1. From 9,10-dimethyl-9,10-dihydroxy-9,10-dihydro-1,2-benzanthracene or 9,10-dimethyl-9,10-dimethoxy- Preparation from 9,10-dihydro-1,2-benzanthracene or 9-methyl-1,2-benzanthracene-10-one.

Purpose

For cancer research. Dye manufacturing.

2-thiophene formaldehyde

Structural formula

Business number	02D4
Molecular formula	C5H4OS
Molecular weight	112.15
label	Thiophene-2-carbaldehyde, 2-thiophenal, 2-Thenaldehyde, 2-Thiophenaldehyde, 2-Thiophenealdehyde, 2-Thiophenecarbaldehyde, 2-Thiophenecarboxaldehyde, 2-Formyl thiophene, Akosbbs-00003201, thenaldehyde, Heterocyclic compounds

Numbering system

CAS number:98-03-3

MDL number:MFCD00005429

EINECS number:202-629-8

RTECS number:XM8135000

BRN number:105819

PubChem number:24900117

Physical property data

1. Properties: light yellow liquid.

2. Density (g/mL, 25℃): 1.22

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 196-198

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.591

8. Flash point (ºC): 78

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 55ºC): Not determined

12. Saturated vapor pressure (kPa, 25 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 ethanol, benzene, ether, slightly soluble in water .

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24 HREACTION SEVERITY, mild reaction; Standard Dresser test: rabbit eye contact, 100 mgREACTION SEVERITY, moderate reaction; 2. Acute toxicity: rats Oral LD50: 915mg/kg; Mouse oral LD50: 565mg/kg; Guinea pig skin contact LD50: >10mL/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 31.39

2. Molar volume (cm³/mol): 90.5

3. Isotonic specific volume (90.2K ): 235.49

4. Surface tension (dyne/cm): 45.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 12.44

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 17.1

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 72.5

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

Does not decompose under normal temperature and pressure. Avoid contact with oxidants, reducing agents, alkalis, and air.

Toxic, please refer to thiophene for its toxicity and protection methods.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants and alkalis, and avoid mixed storage. Store away from air. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials. 2. Use glass bottles or polyethylene plastic barrels for sealed packaging and protect with nitrogen to prevent oxidation. Store in a cool, ventilated and dry place. Sun protection, waterproof, protection against bumps and inversions. Store and transport according to regulations on toxic chemicals.

Synthesis method

It is obtained by condensation of thiophene and dimethylformamide in the presence of phosphorus oxychloride, followed by hydrolysis, neutralization and refinement. Add thiophene and dimethylformamide into the reaction pot, slowly add phosphorus oxychloride below 15°C, gradually raise the temperature to 80-90°C, keep it for 3 hours, cool to 30°C, and add ice water for hydrolysis. Then neutralize with 30% sodium oxyoxide, let stand and separate into layers. The water layer is extracted with carbon tetrachloride. The extract is washed and dehydrated, the solvent is recovered, and distilled under reduced pressure to obtain 2-thiophene aldehyde.

Purpose

It is used as an intermediate for the broad-spectrum anthelmintic drug pyrantel and the drugs cephalosporin 1 and 2.

1,2-dibromo-1,1-dichloroethane

Structural formula

Business number	01K6
Molecular formula	C2H2Br2Cl2
Molecular weight	256.75
label	1,2-Dibromo-2,2-dichloroethane, 1,2-dibromo-1,1-dichloro-ethane

Numbering system

CAS number:75-81-0

MDL number:MFCD00053228

EINECS number:200-904-7

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

Toxicological data

1, acute toxicity

大Mouse caliberLD50:205mg/kg

Large Rat InhalationLC50: 83 ppm/6H

Rabbit skinLD50:500mg/kg

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 36.44

2. Molar volume (m³/mol）：110.7

3. isotonic specific volume (90.2K):287.9

4. Surface Tension (dyne/cm):45.7

5. Polarizability（10^-24cm³):14.44

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 44.8

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

None

Storage method

None

Synthesis method

None

Purpose

None

Mercaptoacetonaphthamide

Structural formula

Business number	0268
Molecular formula	C12H11NOS
Molecular weight	217.29
label	Beta-aminonaphthalene thioglycolate, Thioglycolic acid-beta-naphthylamine, Mercaptoacetyl-2-naphthylamine, Thionaphthalene agent, 2-Mercapto-n-2-naphthylacetamide

Numbering system

CAS number:93-42-5

MDL number:None

EINECS number:202-245-0

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: white to ivory needle-like crystals.

2. Density (g/mL,25/4℃)： Undetermined

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

4. Melting point (ºC):111 ～112

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 partition coefficient (water): undetermined

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

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

19. Solubility: Easily soluble in ethanol, ether, acetone and other organic solvents, but insoluble in water.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index:66.26

2. Molar volume (m³/ mol):170.6

3. Isotonic specific volume (90.2K): 466.7

4. Surface tension (dyne/cm): 55.9

5. Polarizability（10^-24cm³):26.26

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 4

6. Topological molecule polar surface area 30.1

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 232

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 sealed and stored in a cool place.

Synthesis method

None

Purpose

Precipitation enrichment agent. Concentration and separation of arsenic, cadmium, copper, mercury, silver, thallium (I), bismuth, rhodium, ruthenium, antimony and lead. Alkalinity test.