BDMAEE – Page 114

4-bromobenzyl chloride

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	05ZX
Molecular formula	C7H6BrCl
Molecular weight	205.49
label	4-Bromobenzyl chloride, p-bromobenzyl chloride, 1-Bromo-4-(chloromethyl)benzene

Numbering system

CAS number:589-17-3

MDL number:MFCD00040867

EINECS number:209-638-6

RTECS number:None

BRN number:6123220

PubChem number:24882277

Physical property data

1. Physical property data

1. Appearance: white crystalline powder

2. Flash point (℃): >110

3. Melting point (℃) ): 36-40

4. Boiling point (ºC): 136-139

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 43.70

2. Molar volume (cm³/mol) 133.3

3. Isotonic specific volume (90.2K) : 333.0

4. Surface tension (dyne/cm): 38.9

5. Polarizability (10-24cm3): 17.32

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 77

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

Stability and Reactivity:

Materials to avoid: Oxides.

Products to be decomposed: carbon monoxide and carbon dioxide, hydrogen chloride, hydrogen bromide.

Storage method

Storage:

Seal the container and store it in a sealed main container in a cool, dry place.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Diisopropyl sulfide

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	06SF
Molecular formula	C6H14S
Molecular weight	118.24
label	2,2′-thiodipropane, isopropyl sulfide, Isopropyl sulfide, 2,2′-Thiobispropane, [(CH3)2CH]2S

Numbering system

CAS number:625-80-9

MDL number:MFCD00008895

EINECS number:210-911-7

RTECS number:None

BRN number:1731257

PubChem number:24896004

Physical property data

1. Characteristics: liquid.

2. Density (g/mL,25/4℃): 0.814

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC,Normal pressure): 120

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

7. Refractive index: 1.4379

8. Flash point (ºC): 7

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: Undetermined

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

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

19. Solubility: Not soluble in water.

Toxicological data

None yet

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Moore refraction Rate: 37.76

2. Molar Volume (cm³/mol):142.2

3. isotonic ratio (90.2K):316.2

4. Surface Tension (dyne/cm）：34.4

5. Polarization Rate（10^-24cm³):14.96

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: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 25.3

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 33.4

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 oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

Can be used as pharmaceutical intermediates

Resource:allhdi.com

Mellitic acid

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	05BY
Molecular formula	C12H6O12
Molecular weight	342.17
label	Benzenehexacarboxylic acid, C6(CO2H)6

Numbering system

CAS number:517-60-2

MDL number:MFCD00002469

EINECS number:208-243-6

RTECS number:None

BRN number:2228443

PubChem number:24896757

Physical property data

1. The standard heat of combustion (enthalpy) of the crystal phase (kJ·mol^-1): -3280.88

2. The standard claim heat (enthalpy) of the crystal phase (kJ ·mol^-1): -2298.77

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

4. Melting point (ºC): 290

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

6. Boiling point (ºC, 8kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

p>

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: 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: 67.88

2. Molar volume (cm³/mol): 164.6

3. Isotonic specific volume (90.2K ): 580.0

4. Surface tension (dyne/cm): 154.1

5. Polarizability (10^-24cm³): 26.89

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -0.9

2. Number of hydrogen bond donors: 6

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 224

7. Number of heavy atoms: 24

8. Surface charge: 0

9. Complexity: 470

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Confirm��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

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

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

Exists in a variety of coal and wood products. It can be obtained by heating charcoal and nitric acid. It can also be prepared from 4-halogenated phthalic acid.

Purpose

Used to make pyromellitic acid, etc.

Resource:allhdi.com

1,1,2,2-Tetrachlorotetrafluorocyclobutane

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04AC
Molecular formula	C4Cl4F4
Molecular weight	265.85
label	1,1,2,2-Tetrachlorotetrafluorocyclobutane, 1,1,2,2-TETRACHLOROTETRAFLUOROCYCLOBUTANE, 1,1,2,2-TETRACHLORO-3,3,4,4-TETRAFLUOROCYCLOBUTANE, 1,1,2,2-Tetrachloroterafluorocyclobutane, Tetrachlorotetrafluorocyclobutane, 1,1,2,2-Tetrachloroterafluorocyclobutane 97%, 1,1,2,2-Tetrachloroterafluorocyclobutane97

Numbering system

CAS number:336-50-5

MDL number:MFCD00039440

EINECS number:206-409-2

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

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

Melting point (ºC): 84-86

Boiling point (ºC, normal pressure):131-133
Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 131-133

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: 38.36

2. Molar Volume (m³/mol）：145.4

3. isotonic specific volume (90.2K):337.9

4. Surface Tension (dyne/cm):29.1

5. Polarizability(10^-24cm³):15.20

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.7

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 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 199

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

Resource:allhdi.com

N-methyl-9-acridone

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	07F3
Molecular formula	C14H11NO
Molecular weight	209.24
label	Methyl-anthrone, N-methacridone, 10-Methyl-9(10H)-acridone, 10-Methyl-9(10H)-acridone, Photopolymerization initiator

Numbering system

CAS number:719-54-0

MDL number:MFCD00005024

EINECS number:211-948-1

RTECS number:None

BRN number:None

PubChem number:24851550

Physical property data

1. Character: Undetermined

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 204 -207

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

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

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission

Molecular structure data

1. Molar refractive index: 62.20

2. Molar volume（m³/ mol）：173.6 ;

3. isotonic ratio（90.2K）：455.9

4. Surface Tension(dyne/cm)：47.5

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability:24.65

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

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 20.3

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 263

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

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Stored in cold and dry conditions , store in a ventilated area away from heating and incompatible substances, sealed and stored

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

1-methyl-2-pyridone

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	07AE
Molecular formula	C6H7NO
Molecular weight	109.13
label	heterocyclic compounds, Organic synthetic raw materials

Numbering system

CAS number:694-85-9

MDL number:MFCD00006520

EINECS number:211-777-2

RTECS number:UV1148100

BRN number:107805

PubChem number:24897190

Physical property data

1. Character: liquid.

2. Density (g/mL,25/4℃): 1.129

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

4. Melting point (ºC): 30-32

5. Boiling point (ºC,Normal pressure): 249-251

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

7. Refractive index: 1.569

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/Logarial value of the partition coefficient of water: undetermined

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

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

19. Solubility: Undetermined .

Toxicological data

1, acute toxicity: Quail (oral) LD50: 421 mg/kg
Since the LD50 of table salt is 3,000 mg/kg, BPA is The degree of acute toxicity is the same as that of table salt.

Ecological data

If it is slightly harmful to water, do not Allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems. Do not release material into the environment without government permission.

Molecular structure data

1. Molar refractive index: 30.67

2. Molar Volume （m³/mol）：100.5

3. isotonic ratio（90.2K）：247.3

4. Surface Tension（dyne/cm）：36.5

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7. Polarizability: 12.15

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 20.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 158

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 oxides.

Storage method

Store in an airtight container and place Store in a cool, dry place. Store away from oxidizing agents.

Synthesis method

React pyridine and dimethyl sulfate to form a salt, add potassium ferricyanide solution and sodium hydroxide solution, the adding temperature does not exceed10℃, place5h, the temperature rises to room temperature. Add anhydrous sodium carbonate with stirring until 1-Methyl-2-The pyridone salts out from the reaction mixture. Separate the precipitated oil layer to 65-70% The yield of the finished product is obtained.

Purpose

Used in organic synthesis.

Resource:allhdi.com

Isocapronitrile

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	05LJ
Molecular formula	C6H11N
Molecular weight	97.16
label	4-methylvaleronitrile, isopentane cyanide, Isoamyl cyanide, 4-Methylvaleronitrile, 4-Methyl-n-valeronitrile, Isoamyl cyanide, synthetic raw materials, Intermediates

Numbering system

CAS number:542-54-1

MDL number:None

EINECS number:208-817-6

RTECS number:YV8588000

BRN number:1698246

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/ cm³, 25/4℃): 0.803

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

4. Melting point (ºC): -51

5. Boiling point (ºC , normal pressure): 159

6. Boiling point (ºC, 66.70kPa): Undetermined

7. Refractive index _(n²⁰_D): 1.4059

8. Flash point (ºC): 45

9. Specific rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 55.1ºC): 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: Insoluble in water, miscible in ethanol, ether, slightly Soluble in carbon tetrachloride.

Toxicological data

1. Acute toxicity: Mouse oral LD50: 488mg/kg, no details except lethal dose;

Rabbit subcutaneous LDLo: 89mg/kg, trembling, difficulty breathing;

Frog subcutaneous LDLo: 1600mg/kg, peripheral nerves and sensation – spastic paralysis or insensibility, causing cardiac changes, respiratory depression;

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: 29.71

2. Molar volume (cm³/mol): 121.3

3. Isotonic specific volume (90.2K): 276.5

4. Surface tension (dyne/cm): 26.9

5. Polarizability (10^-24cm³): 11.78

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: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 23.8

7. Number of heavy atoms: 7

8. Surface charge: 0

9. Complexity: 75.4

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. Exist in smoke.

Storage method

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

Synthesis method

None yet

Purpose

Used in organic synthesis.

Resource:allhdi.com

4-Methyl-3-nitrobenzenesulfonyl chloride

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	06HQ
Molecular formula	C7H6ClNO4S
Molecular weight	235.65
label	3-nitro-4-methylbenzenesulfonyl chloride, 4-Methyl-3-nitrobenzene-1-sulfonyl chloride

Numbering system

CAS number:616-83-1

MDL number:MFCD00129811

EINECS number:000-000-0

RTECS number:None

BRN number:2696481

PubChem number:24882520

Physical property data

Physical property data:
1. Melting point (℃): 36

2. Boiling point (ºC,1.5 mmHg):154

3. Packing:5g

Toxicological data

None yet

Ecological data

3. Ecological data:

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

Molecular structure data

5. Molecular property data:

1, Molar refractive index:51.05

2, Molar volume (m³/ mol):154.2

3, isotonic specific volume (90.2K):417.5

4, Surface tension (dyne/cm):53.7

5、 Polarizability (10^-24cm³): 20.24

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 88.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 318

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

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

Rubrene

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	05BX
Molecular formula	C42H28
Molecular weight	532.67
label	Rubrene, 5,6,11,12-Tetraphenyltetracene, 5,6,11,12-Tetraphenylnaphthacene

Numbering system

CAS number:517-51-1

MDL number:MFCD00003703

EINECS number:208-242-0

RTECS number:None

BRN number:1917339

PubChem number:24879373

Physical property data

1. Character:Red crystal.
2. Density (g/ cm³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,AIR=1): Undetermined

4. Melting point (ºC):331

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

6. Boiling point (ºC,8kPa): 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 water) partition coefficient:11.49

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

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

19. Solubility: Soluble in benzene and carbon disulfide.

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:178.14

2、 Molar Volume（m³/mol ）：452.9

3、 Isotonic specific volume (90.2K):1212.2

4、 Surface tension（dyne/cm)：51.3

5, Dielectric constant (F/m):3.21

6、 Polarizability(10^-24cm³）：70.62

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 12.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 42

8. Surface charge: 0

9. Complexity: 696

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

Storage method

Stored 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

None yet

Purpose

Chemiluminescence research.

Resource:allhdi.com

Methyl trifluoroacetate

Published by BDMAEE on 2024-03-25 | Permalink

Structural formula

Business number	04T0
Molecular formula	C3H3F3O2
Molecular weight	128.05
label	Methyl trifluoroacetate, Methyl trifluoroethyl ester, 2,2,2-Trifluoroacetate methyl ester, Trifluoroacetate methyl ester (TFAM), Methyl trifluoroacetylate, Methyl trifluoromethyl ester, Methyl trichloroacetate, 98+%, TRIFLUOROACETIC ACID METHYL ESTER, METHYL TRIFLUOROACETATE, Acetic acid, trifluoro-, methyl ester, trifluoro-aceticacimethylester, TFAME, Methyltrifluoroacetate,97%, Trifluoroacetic Acid Methyl Ether, Methyl trifluoroacetate 99%

Numbering system

CAS number:431-47-0

MDL number:MFCD00000417

EINECS number:207-074-5

RTECS number:None

BRN number:1756070

PubChem number:24855016

Physical property data

一 , physical property data

Traits ：Colorless liquid.

Density (g/mL,25/4℃): 1.273

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

Melting point (ºC): -78

Boiling point (ºC, normal pressure): 43-43.5

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.2907

Flash Point (ºC): -7

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 Sex:Soluble in ethanol and ether, insoluble in water.

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:18.17

2、 Molar volume（m³/mol)：97.9

3、 Isotonic specific volume (90.2K):199.8

4、 Surface tension（dyne/cm)：17.3

5、 Polarizability(10^-24cm³)：7.20

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: 5

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 95.2

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

None yet

Storage method

None yet

Synthesis method

Obtained from the esterification of trifluoroacetic acid and methanol. Mix methanol and trifluoroacetic acid, add concentrated sulfuric acid, reflux for 5 hours, then perform efficient fractionation, and collect the fractions before 50°C. Fractionate again and collect the 40-43°C fraction which is methyl trifluoroacetate. The yield is 80%.

Purpose

Used in organic synthesis.

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