BDMAEE – Page 169

carbon tetraiodide

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	059X
Molecular formula	CI4
Molecular weight	519.63
label	Tetraiodomethane

Numbering system

CAS number:507-25-5

MDL number:MFCD00001067

EINECS number:208-068-5

RTECS number:None

BRN number:1733108

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Relative density (20℃, 4℃): 4.23

3. Relative steam density (g/cm³, air=1): Undetermined

4. Melting point (ºC): 170.8

5. Gas phase standard claims heat (enthalpy) (kJ·mol^{– 1}): 267.9

6. Gas phase standard entropy (J·mol^-1·K^-1): 391.74

7. Gas phase standard free energy of formation (kJ·mol^-1): 222.1

8. Gas phase standard hot melt (J·mol^-1·K^-1): 95.84

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

p>

16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined

17. The upper limit of explosion (%, V/V): Undetermined

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

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

Molecular structure data

1. Molar refractive index: 58.52

2. Molar volume (cm³/mol): 120.3

3. Isotonic specific volume (90.2K ): 362.9

4. Surface tension (dyne/cm): 82.6

5. Polarizability (10^-24cm³): 23.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.3

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: 5

8. Surface charge: 0

9. Complexity: 19.1

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the 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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored at 2-8°C in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is prepared by heating carbon tetrachloride and carbon disulfide in the presence of aluminum triiodide (AlI3); it can also be prepared by reacting iodoform with potassium hypoiodite.

Purpose

for organic synthesis

Ethyl dibromofluoroacetate

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	05T7
Molecular formula	C4H5FBr2O
Molecular weight	263.89
label	Dibromofluoroacetic acid ethyl ester, Pharmaceutical R&D

Numbering system

CAS number:565-53-7

MDL number:MFCD00042068

EINECS number:000-000-0

RTECS number:None

BRN number:1762048

PubChem ID:None

Physical property data

1. Physical property data

1. Boiling point:82℃.

2. Density1.894.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

5. Molecular property data:

1. Molar refractive index:37.94

2. Molar volume (m³/mol):129.9

3. Isotonic specific volume (90.2K): 324.9

4. Surface tension (dyne/cm): 39.1

5. Polarizability（10^-24cm³):15.04

Compute chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 115

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

Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

3-amino-1-propanol

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	03ZX
Molecular formula	C3H9NO
Molecular weight	75.11
label	n-Propanolamine, γ-Propanolamine, 3-hydroxypropylamine; propanolamine, n-Propanolamine, 3-Aminopropyl alcohol, 3-Hydroxy propylamine, γ-Propanolamine

Numbering system

CAS number:156-87-6

MDL number:MFCD00008223

EINECS number:205-864-4

RTECS number:UA5600000

BRN number:741855

PubChem ID:None

Physical property data

1. Properties: colorless liquid. Hygroscopic.

2. Density (g/mL, 25/4℃): 0.9824

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

4. Melting point (ºC): 10-12

5. Boiling point (ºC, normal pressure): 184-187

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

7. Refractive index (n²⁰): 1.4570

8. Flash point (ºC): 79

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 : Miscible with water, ethanol, acetone and chloroform.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 21.01

2. Molar volume (cm³/mol): 79.2

3. Isotonic specific volume (90.2K ): 197.2

4. Surface tension (dyne/cm): 38.4

5. Dielectric constant: not available

6. Dipole moment (10 ^-24cm³): Not available

7. Polarizability: 8.33

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 46.2

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 16.4

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. Determine the 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. It is corrosive, can cause burns, and is harmful in contact with skin. Appropriate protective clothing should be worn when using it in large quantities.

Storage method

This product should be sealed and stored away from light.

Synthesis method

1. Obtained from catalytic hydrogenation of β-hydroxypropionitrile. Add β-hydroxypropionitrile, Raney nickel, ethanol, and ammonia into the autoclave, vent hydrogen to 2.94MPa, maintain the hydrogen pressure at 100-120°C, and continue to keep it warm for 2 hours until no hydrogen is absorbed. After the reaction is completed, the temperature is lowered, and Raney Nickel is recovered by filtration. The filtrate is distilled under reduced pressure and the 90-92°C/2.0kPa fraction is collected. The content is over 95% and the yield is close to 70%.

Purpose

1. Available organic synthesis intermediates. Used in the synthesis of cyclophosphamide, cardiodin and other drugs.

2. Used in the synthesis of cyclophosphamide, cardiodin and other drugs, and also used in the synthesis of DL-panthenol

3. Used in organic synthesis

Isobutylbenzene

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	05JL
Molecular formula	C10H14
Molecular weight	134.22
label	(2-Methylpropyl)benzene, 2-Methyl-1-phenylpropane, (2-Methylpropyl)benzene, 2-Methyl-1-phenylpropane, Surfactant, hydrocarbon solvents, Analgesic and antipyretic ibuprofen intermediate

Numbering system

CAS number:538-93-2

MDL number:MFCD00008936

EINECS number:208-706-2

RTECS number:DA3550000

BRN number:1852218

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Relative density: 0.8525 (20℃)

4. Melting point (ºC): -52

5. Boiling point (ºC, normal pressure): 173

6. Boiling point (ºC, 1.60kpa): 59.5

7. Refractive index: 1.4862

8 . Flash point (ºC): 55

9. Autoignition point or ignition temperature (ºC): 427

11. Vapor pressure (kPa, 18.6ºC): 0.13

12. Critical temperature (ºC): 377

13. Critical pressure (KPa): 3.05

14. Explosion upper limit (%, V/V): 0.8

15. Lower explosion limit (%, V/V): 6.0

16. Solubility: Insoluble in water, soluble in ethanol and ether.

17. Relative density (25℃, 4℃): 0.8491

18. Refractive index at room temperature (n²⁵): 1.4840

19. Eccentricity factor: 0.381

20. Solubility parameter (J·cm^-3)^0.5: 16.990

21. van der Waals area (cm²·mol^-1): 1.137×10¹⁰

22. van der Waals volume (cm³·mol^-1): 89.390

23. Gas phase standard heat of combustion (enthalpy) (kJ·mol^-1): -5914.42

24. The gas phase standard claims heat (enthalpy) (kJ·mol^-1): -21.51

25. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -5866.14

26. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -69.79

27. Liquid phase standard hot melt (J·mol^-1·K^-1 ): 251.7

Toxicological data

1. Acute toxicity: Rat oral LDLo: 5 mg/kg, no detailed instructions except lethal dose. 2. It is harmful and irritating to the body if inhaled, taken orally or absorbed through the skin. Rat experience��LD50: 2240mg/kg.

Ecological data

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

Molecular structure data

1. Molar refractive index: 45.02

2. Molar volume (cm³/mol): 155.6

3. Isotonic specific volume (90.2K ): 360.8

4. Surface tension (dyne/cm): 28.8

5. Polarizability (10^-24cm³): 17.84

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: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 78

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. Use and store according to specifications. It will not decompose and avoid contact with oxides. It is flammable and can easily cause combustion when exposed to high heat, open flames and oxidants.

2.This product is slightly toxic, the oral dose of LD505000mg/kg in rats. This product is flammable and should be stored in a cool, ventilated warehouse, away from fire and heat sources, and stored separately from oxidants. Keep the packaging intact to prevent damage.

Storage method

Refrigerated storage

Packed in galvanized iron drum, PTFE liner, net weight 150kg.

Synthesis method

Using toluene and propylene as raw materials, it is obtained by carrying out side chain alkylation in the presence of an alkali metal catalyst. Using metallic potassium as the catalyst, the amount of potassium used per mole of toluene is 0.02g mole (K/Na2CO3=4:1). The reaction temperature is 190-205°C, the pressure is 2.94MPa, the reaction time is 1.5-2.0h, and the ratio of propylene to toluene is 1:1. This method has good directionality, high yield, single product, and simple treatment process. After distillation, the pure product is obtained. The toluene conversion rate is 54.53%, the isobutylbenzene selectivity is 89.6%, and the isobutylbenzene yield is 48.88%.

Purpose

Used in organic synthesis. It is a raw material for the production of intermediates (isobutylacetophenone) of the analgesic and antipyretic drug ibuprofen. Also used in the production of coatings, plasticizers, and surfactants. Can also be used as a solvent.

2-Chloro-2-methylpropane

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	059W
Molecular formula	C4H9Cl
Molecular weight	92.57
label	tert-butane chloride, tert-butyl chloride, 2-Chloro-2-methylpropane, Trimethylchloromethane, 2-Chloro-2-methylpropane, (CH3)3CCl, Halogenated hydrocarbon solvents, For synthesis of spices and pesticides

Numbering system

CAS number:507-20-0

MDL number:MFCD00000816

EINECS number:208-066-4

RTECS number:None

BRN number:1730872

PubChem number:24846213

Physical property data

1. Properties: colorless and transparent liquid.

2. Boiling point (ºC, 101.3kPa): 50.7

3. Melting point (ºC): -25.4

4. Relative density (g/mL, 20/4ºC): 0.8420

5. Refractive index (n20ºC): 1.3857

6. Viscosity (mPa·s, 15ºC): 0.543

7. Flash point (ºC, closed): -5

8. Heat of evaporation (KJ/mol, b.p.): 27.42

9. Heat of fusion (KJ/mol): 2.09

p>

10. Heat of formation (KJ/mol, 25ºC, liquid): 179.99

11. Heat of combustion (KJ/mol, 25ºC, gas): 2682.1

12 . Specific heat capacity (KJ/(kg·K),-13.5ºC, constant pressure): 1.65

13. Conductivity (S/m, 30ºC): <10^-7 ~10^-10

14. Vapor pressure (kPa, 32.6ºC): 53.33

15. Volume expansion coefficient (K^-1,0~30ºC): 0.00145

16. Solubility: Slightly soluble in water, miscible with alcohol and ether.

17. Relative density (25℃, 4℃): 0.8361

18. Refractive index at room temperature (n²⁵): 1.3828

Toxicological data

Oncogenic data: Mouse intraperitoneal TDLo: 3000 mg/kg/8W-I, RTECS standard for tumors, causing lung, chest or respiratory system-tumors.

Ecological data

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

Molecular structure data

1. Molar refractive index: 25.39

2. Molar volume (cm³/mol): 105.9

3. Isotonic specific volume (90.2K ): 224.8

4. Surface tension (dyne/cm): 20.2

5. Polarizability (10^-24cm³): 10.06

Calculate chemical data

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

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 5

8. Surface charge: 0

9. Complexity: 25.1

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides. In case of open flame, high heat energy will burn and decompose to release toxic gases. The chlorine atom in 2-chloro-2-methylpropane is very reactive and prone to hydrolysis or alcoholysis reactions. Shake with water at room temperature or heat to reflux to generate tert-butyl alcohol. Condensation reactions easily occur with aromatic hydrocarbons or phenol. For example, it reacts with benzene in the presence of aluminum trichloride to form tert-butylbenzene. It reacts with phenol in the presence of anhydrous hydrogen fluoride to form p-tert-butylphenol. When heated to above 300°C in the presence of a catalyst, it decomposes into isobutylene and hydrogen chloride.

Storage method

Stored in a cool, dry and well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from acids and food chemicals, and avoid mixed storage. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Obtained from the reaction of tert-butyl alcohol and hydrochloric acid. Add tert-butyl alcohol to hydrochloric acid under stirring at 30°C and react for 1 hour. Leave to stand and separate into layers. Take the oil layer and wash it with alkali, water, and dry to obtain a crude product. After rectification, collect the 50-54.5°C fraction to obtain the finished product.

2. Preparation method:

In a reaction bottle equipped with a stirrer, add 74g (1.0mol) of tert-butyl alcohol (2) and 250mL (3mol) of concentrated hydrochloric acid, and stir for 3 hours at room temperature. Pour the reactants into a separatory funnel and let stand to separate. The aqueous layer was separated, and the organic layer was washed three times with ice-cold water, then with ice-cold saturated sodium bicarbonate, and dried over anhydrous sodium sulfate. Fractionate and collect fractions 50 to 52. Then use the dried light calcium carbonate to remove the acidity and filter to obtain tert-butane chloride ^① (1) 72~82g, with a yield of 78%~88%. Note: ①The reaction mechanism of this type of reaction is as follows. ^[1]

Purpose

It can be used to synthesize fragrance xylene musk, and can also be used to synthesize pesticides and other fine chemical products.

2,4-Bis(trifluoroethyl)aniline

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	048A
Molecular formula	C8H5F6N
Molecular weight	229.12
label	5-amino-α,α,α,α’,α’,α’-hexafluoro-m-xylene, α,α,α,α’,α’,α’-hexafluoro-3,5-dimethylaniline, 5-Amino-α,α,α,α’,α’,α’-hexafluoro-m-xylene, α,α,α,α’,α’,α’-Hexafluoro-3,5-xylidine

Numbering system

CAS number:328-74-5

MDL number:MFCD00000394

EINECS number:206-335-0

RTECS number:ZE9800000

BRN number:654318

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Colorless, transparent liquid, irritating.

Density (g/mL,25/4℃): 1.473

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): Not available

boilingPoint (ºC, normal pressure): 85

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash point (ºC): 83
Specific optical rotation (º): Not possible Use

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index:40.44

2. Molar volume (m³/mol):158.7

3. Isotonic specific volume (90.2K): 347.5

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index:40.44

2. Molar volume (m³/mol):158.7

3. Isotonic specific volume (90.2K): 347.5

4. Surface tension (dyne/cm): 22.9

5. Polarizability（10^-24cm³)：16.03

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: 7

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 198

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

Organic chemical raw material intermediates.

Purpose

This product is an important intermediate for the synthesis of fluorine-containing herbicides, medicines and dyes.

l2 lfo1; tab-stops: list 36.0pt” align=left>4. Surface Tension (dyne/cm）：22.9

5. Polarizability（10^-24cm³)：16.03

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: 7

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 198

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

Organic chemical raw material intermediates.

Purpose

This product is an important intermediate for the synthesis of fluorine-containing herbicides, medicines and dyes.

m-Trifluoromethylbenzonitrile

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	04HA
Molecular formula	C8H4F3N
Molecular weight	171.12
label	3-(Trifluoromethyl)benzonitrile, α,α,α-trifluoro-m-toluonitrile, 3-cyanobenzotrifluoride, α,α,α-Trifluoro-m-tolunitrile, 3-Cyanobenzotrifluoride, aromatic fluoride

Numbering system

CAS number:368-77-4

MDL number:MFCD00001807

EINECS number:206-711-4

RTECS number:None

BRN number:1868102

PubChem number:24850426

Physical property data

一 , physical property data

Traits ：Colorless or light yellow liquid

Density (g/mL,25/4℃): 1 .281

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 14.5

Boiling point (ºC, normal pressure): 189

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.4575

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index:36.31

2. Molar volume (m³/mol):132.4

3. Isotonic specific volume (90.2K): 315.0

4. Surface tension (dyne/cm2. Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index:36.31

2. Molar volume (m³/mol):132.4

3. Isotonic specific volume (90.2K): 315.0

4. Surface tension (dyne/cm): 32.0

5. Polarizability（10^-24cm³)：14.39

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 200

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

: 9pt; FONT-FAMILY: 宋体; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-bidi-font-family: Arial”>): 32.0

5. Polarizability（10^-24cm³)：14.39

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 200

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

3-Bromo-3,3-difluoropropene

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	04RP
Molecular formula	C3H3BrF2
Molecular weight	156.96
label	3-Bromo-3,3-difluoropropene, 3-BROMO-3,3-DIFLUOROPRO-1-PENE, 3-BROMO-3,3-DIFLUOROPROP-1-ENE, 3-BROMO-3,3-DIFLUOROPROPENE, 3,3-DIFLUORO-3-BROMOPROPENE, 1-BROMO-1,1-DIFLUOROPROP-2-ENE, 1-BROMO-1,1-DIFLUOROPROPENE, 3-Bromo-3,3-difluoroprop-1-ene 98%, 3-Bromo-3,3-difluoroprop-1-ene98%

Numbering system

CAS number:420-90-6

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.543

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 53-54

Boiling point (ºC, normal pressure): 41-42

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.377

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:23.69

2、 Molar volume （m³/mol)：97.2

2. Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1、 Molar refractive index:23.69

2、 Molar volume （m³/mol)：97.2

3、 isotoconic ratio (90.2K):206.7

4、 Surface Tension （dyne/cm)：20.4

5、 Polarizability（10^-24cm³）：9.39

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

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: 59.8

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Arial; mso-fareast-font-family: Arial; mso-font-kerning: 0pt”>3、 Isotonic specific volume (90.2K):206.7

4、 Surface Tension （dyne/cm)：20.4

5、 Polarizability（10^-24cm³）：9.39

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

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: 59.8

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Number of bodies: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 59.8

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Iodoacetonitrile

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	06RC
Molecular formula	C2H2NI
Molecular weight	166.95
label	Iodoacetonitrile, Iodomethyl cyanide, ICH2CN

Numbering system

CAS number:624-75-9

MDL number:MFCD00001886

EINECS number:210-860-0

RTECS number:None

BRN number:1734628

PubChem number:24896099

Physical property data

1. Characteristics: black to amber liquid.

2. Density (g/mL,25/4℃): 2.307

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure): 182-184

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

7. Refractive index: 1.574

8. Flash Point (ºC): 86

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%,V/V): Undetermined

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

19. Solubility: Undetermined.

Toxicological data

None yet

Ecological data

For products that are slightly harmful to water, do not let large amounts of products come into contact with groundwater, waterways or sewage systems. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Moore refraction Rate: 24.19

2. Molar Volume (cm³/mol):73.7

3. isotonic ratio (90.2K）：194.0

4. Surface Tension (dyne/cm）：47.8

5. Polarization Rate（10^-24cm³):9.59

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 41.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Keep away from oxidizing agents, reducing agents, acids, and alkalis.

Storage method

Store in an airtight container in a cool, dry place. The storage place must be away from oxidants, reducing agents, strong alkalis, and never be stored together with acids.

Synthesis method

None yet

Purpose

None yet

o-ascii-font-family: Arial; mso-hansi-font-family: Arial”>Isotonic specific volume (90.2K):194.0

4. Surface Tension (dyne/cm）：47.8

5. Polarization Rate（10^-24cm³):9.59

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 41.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Keep away from oxidizing agents, reducing agents, acids, and alkalis.

Storage method

Store in an airtight container in a cool, dry place. The storage place must be away from oxidants, reducing agents, strong alkalis, and never be stored together with acids.

Synthesis method

None yet

Purpose

None yet

1-Bromo-4-nitrobenzene

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	05YT
Molecular formula	C6H4BRNO2
Molecular weight	202.01
label	4-Nitrobromobenzene, p-Nitrobromobenzene, p-bromonitrobenzene, 4-nitrobromobenzene, halide, organic raw materials aromatic compounds, nitro compounds, Nitrogen-containing compounds

Numbering system

CAS number:586-78-7

MDL number:MFCD00007280

EINECS number:209-583-8

RTECS number:CY9040550

BRN number:636964

PubChem number:24850622

Physical property data

1. Character: white crystal^[1]

2. Melting point (℃): 125~127^[2]

3. Boiling point (℃): 255~256^[3]

4. Relative density (water = 1): 1.94^[4]

5. Octanol/water partition coefficient: 2.55^[5]

6. Solubility: insoluble in water, soluble in ethanol, ether, Most organic solvents such as benzene. ^[6]

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 40.48

2. Molar volume (cm³/mol): 117.4

3. Isotonic specific volume (90.2K ): 313.2

4. Surface tension (dyne/cm): 50.5

5. Polarizability (10^-24cm³): 16.05

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: 2

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 45.8

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 126

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^[7] Stable

2. Incompatible substances^[8] Strong oxidizing agent, strong reducing agent, strong alkali

3. Conditions to avoid contact^[9] Heating

4. Polymerization hazard^[10] No polymerization

5. Decomposition products^[11] �Hydrogen and nitrogen oxides

Storage method

Storage Precautions^[12] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants, reducing agents, alkalis, 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

It is derived from the nitration of bromobenzene. Add bromobenzene to the mixture of concentrated nitric acid and concentrated sulfuric acid, add it several times, and react under vigorous stirring. The temperature should not exceed 60°C. After the reaction, cool to room temperature, place it in cold water to precipitate p-bromonitrobenzene, filter, and wash with water. , recrystallized from methanol. The yield is 70%.

Purpose

Used in organic synthesis and dye intermediates. ^[13]