3 – Page 5 – BDMAEE

2,2,3,3-Tetrafluoro1,4-butanediol

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	04SH
Molecular formula	C4H6O2F4
Molecular weight	162.08
label	Tetrafluorobutanediol, 2,2,3,3-Tetrafluoro-1,4-butanediol, 1,4-DIHYDROXY-2,2,3,3-TETRAFLUOROBUTANE, 2,2,3,3-TETRAFLUOROBUTANE-1,4-DIOL, 2,2,3,3-TETRAFLUORO-1,4-BUTANEDIOL, 2,2,3,3-Tetrafluorobutane-1,4-diol 97%, 2,2,3,3-Tetrafluorobutane-1,4-diol97%

Numbering system

CAS number:425-61-6

MDL number:MFCD00042375

EINECS number:000-000-0

RTECS number:None

BRN number:1745847

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): 85-87

Boiling point (ºC, normal pressure): 110-112

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 110-112

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

��Physical 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:24.23

2、 Molar volume（m³/mol)：111.4

3、 Isotonic specific volume (90.2K):252.9

4、 Surface tension（dyne/cm)：26.5

5、 Polarizability(10^-24cm³）：9.60

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: 6

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 40.5

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 99.8

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

2,2,3,3,4,4,4-Heptafluorobutyl acrylate

Published by BDMAEE on 2024-03-18 | Permalink

Structural formula

Business number	04SG
Molecular formula	C7H5F7O2
Molecular weight	254.11
label	Heptafluorobutyl acrylate, 2,2,3,3,4,4,4-Heptafluorobutyl acrylate, 2,2,3,3,4,4,4-Heptafluorobutyl Acrylate, 97%, STAB. WITH 100 PPM 4-Methoxyphenol, 2,2,3,3,4,4,4-Heptafluorobutyl Acrylate, 97%, STAB. WITH 100 PPM, 2-Propenoic acid, 2,2,3,3,4,4,4-heptafluorobutyl ester, 2-propenoic acid,2,2,3,3,4,4,4-heptafluorobutylester, HEPTAFLUOROBUTYL ACRYLATE, 2,2,3,3,4,4,4-HEPTAFLUOROBUTYL ACRYLATE, 1H,1H-HEPTAFLUOROBUTYL ACRYLATE, 1,1-DIHYDROHEPTAFLUOROBUTYL ACRYLATE, 1H,1H-HEPTAFL

Numbering system

CAS number:424-64-6

MDL number:MFCD00039252

EINECS number:207-036-8

RTECS number:None

BRN number:1792520

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.418

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

Melting point (ºC):Not available

Boiling point (ºC, normal pressure): 120-122

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.331

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:37.02

2、 Molar volume（m³/mol)：180.9

3、 Isotonic specific volume (90.2K):376.2

4、 Surface tension（dyne/cm)：18.6

5、 Polarizability(10^-24cm³）： 14.67

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 9

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 281

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

Hexafluoro–1,1,3,4-tetrachlorobutane

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	04S4
Molecular formula	C4Cl4F6
Molecular weight	303.85
label	Hexafluoro-1,1,3,4-tetrachlorobutane, 1,1,3,4-TETRACHLOROHEXAFLUOROBUTANE, HEXAFLUORO-1,1,3,4-TETRACHLOROBUTANE, 1,1,3,4-Tetrachloro-1,2,2,3,4,4-hexafluorobutane, 1,2,4,4-Tetrachloro-1,1,2,3,3,4-hexafluorobutane, 1,2,4,4-Tetrachloro-1,1,2,3,3,4-hexafluorohexane, Butane, 1,1,3,4-tetrachloro-1,2,2,3

Numbering system

CAS number:423-38-1

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℃): 1.736

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure)��：133

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.382

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:40.82

2、 Molar volume（m³/mol)：172.9

3、 Isotonic specific volume (90.2K): 382.4

4、 Surface tension（dyne/cm)：23.9

5、 Polarizability(10^-24cm³）：16.18

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 230

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

2,3,4-Trimethyl-2-pentene

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	05TN
Molecular formula	C8H16
Molecular weight	112.21
label	2,3,4-Trimethylpent-2-ene, 2,3,4-Trimethyl-pent-2-ene, linear compound

Numbering system

CAS number:565-77-5

MDL number:MFCD00059214

EINECS number:None

RTECS number:None

BRN number:1732093

PubChem number:24865354

Physical property data

1. Physical property data

1. Melting point (ºC): -113

2. Boiling point (ºC,Normal pressure):116°(lit.)

3. Refractive index:n20/D 1.548(lit.)

4. Flashpoint (ºC):65 °F

5. Density:0.743 g/mL at 25 °C(lit.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 38.81

2. Molar volume (m³/mol): 154.1

3. isotonic specific volume (90.2K):327.3

4. Surface Tension (dyne/cm):20.3

5. Polarizability（10^-24cm³):15.38

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: 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: 8

8. Surface charge: 0

9. Complexity: 92.6

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

2,3,4-Trimethylpentane

Published by BDMAEE on 2024-03-04 | Permalink

Structural formula

Business number	05TM
Molecular formula	C8H18
Molecular weight	114.23
label	2,3,4-Trimethyl-pentane, Gas Chromatography Comparison Sample

Numbering system

CAS number:565-75-3

MDL number:MFCD00008924

EINECS number:209-292-6

RTECS number:SA3321500

BRN number:1696869

PubChem number:24855419

Physical property data

1. Properties: colorless liquid^[1]

2. Melting point (℃): -110^[2]

3. Boiling point (℃): 113~114^[3]

4. Relative density (water=1): 0.72^[4]

5. Relative vapor density (air=1): 3.9^[5]

6. Saturated vapor pressure (kPa): 6.75 (37.7℃ )^[6]

7. Critical pressure (MPa): 2.73^[7]

8. Octanol/water Distribution coefficient: 4.05^[8]

9. Flash point (℃): 0^[9]

10. Ignition temperature (℃): 427^[10]

11. Explosion limit (%): 6.0^[11]

12. Lower explosion limit (%): 1.0^[12]

13. Solubility: insoluble in water, soluble in ether, chloroform, and benzene. ^[13]

14. Critical density (g·cm^-3): 0.248

15. Critical volume (cm ³·mol^-1): 460

16. Critical compression factor: 0.267

17. Eccentricity factor: 0.316

18. Solubility parameter (J·cm^-3)^0.5: 14.934

19. van der Waals area (cm ²·mol^-1): 1.231×10¹⁰

20.van der Waals volume (cm³·mol^-1): 88.690

Toxicological data

The vapor is toxic and irritating if inhaled.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

4. Other harmful effects^[14] This substance is harmful to the environment and should be treated with special Be aware of contamination of surface water, soil, atmosphere and drinking water.

Molecular structure data

1. Molar refractive index: 38.98

2. Molar volume (cm³/mol): 161.7

3. Isotonic specific volume (90.2K ): 342.5

4. Surface tension (dyne/cm): 20.1

5. Polarizability (10^-24cm³): 15.45

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: 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: 8

8. Surface charge: 0

9. Complexity: 45.1

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. Uncertain ChemistryNumber of bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[15] Stable

2. Incompatible substances^[16] Strong oxidants, strong acids, strong bases, halogens

3. Polymerization hazards^[17] No polymerization

Storage method

Storage Precautions^[18] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37°C and the container should be kept sealed. They should be stored separately from oxidants and food chemicals, and avoid mixed storage. 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

None

Purpose

Used as solvent and gas chromatography comparison sample. ^[19]

2,2,3,3,3-pentafluoro-1-propanol

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	04RY
Molecular formula	C3H3OF5
Molecular weight	150.05
label	Pentafluoropropanol, 1H,1H-Pentafluoropropanol, 2,2,3,3,3-pentafluoro-1-propanol, 2,2,3,3,3-pentafluoro-1-propanol, 95+%, PFPOH, PENTAFLUOROPROPANOL, PERFLUORODIHYDROPROPANOL, PENTAFLUORO-1-PROPANOL, 1,1-Dihydroperfluoropropanol, 1,1H-perfluoropropanol, 1-Propanol, 2,2,3,3,3-pentafluoro-, 2,2,3,3,3-pentafluoro-1-propano

Numbering system

CAS number:422-05-9

MDL number:MFCD00004673

EINECS number:207-012-7

RTECS number:UB8800000

BRN number:1743133

PubChem number:24855590

Physical property data

1. Physical property data

Properties: colorless liquid

Density (g/mL, 25/4 ℃): 1.505

Relative density (20℃, 4℃): 1.505

Melting point (ºC): -15

Boiling point (ºC, normal pressure): 80

Refractive index at normal temperature (n²⁵): 1.2882

Refractive index: 1.288

Flash point (ºC): Not available

Specific rotation (º): Not available

Autoignition point or ignition temperature (ºC): Not available

Vapor pressure (kPa, 25ºC): Not available

p>

Saturated vapor pressure (kPa, 60ºC): Not available

Heat of combustion (KJ/mol): Not available

Critical temperature (ºC): Not available

Critical pressure (KPa): Not available

Oil-water (octanol/ Log value of the partition coefficient (water): Not available

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

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

Solubility: soluble in water

Toxicological data

2. Toxicological data:

Acute toxicity: LD50: 1000 mg/kg (orally in mice) LC50: 10000 mg/m3 (mouse inhalation).

Ecological data

3. Ecological data:

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

Molecular structure data

1. Molar refractive index: 18.23

2. Molar volume (cm³/mol): 102.8

3. Isotonic specific volume (90.2K ): 205.9

4. Surface tension (dyne/cm): 16.0

5, Polarizability (10^-24cm³): 7.22

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: 6

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: 9

8. Surface charge: 0

9. Complexity: 94.9

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

2,2,3,3,3-pentafluoropropylamine

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	04RX
Molecular formula	C3H4NF5
Molecular weight	149.06
label	2,2,3,3,3-pentafluoropropylamine, 2,2,3,3,3-pentafluoropropylamine, 2,2,3,3,3-PENTAFLUOROPROPYLAMINE, 2,2,3,3,3-PENTAFLUOROPROPAN-1-AMINE, RARECHEM AL BW 0453, 1-Propanamine, 2,2,3,3,3-pentafluoro-, 2,2,3,3,3-Pentafluoropropylamine 97%, 2,2,3,3,3-Pentafluoropropylamine97%, 2,2,3,3,3-Pentafluoro-1-propanamine, 2,2,3,3,3-Pentafluo

Numbering system

CAS number:422-03-7

MDL number:MFCD00068714

EINECS number:207-010-6

RTECS number:None

BRN number:1743135

PubChem number:24859373

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.4

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 49

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.297

Flash Point (ºC): 49-50

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:20.23

2、 Molar volume（m³/mol)：109.0

3、 Isotonic specific volume (90.2K):218.2

4、 Surface tension（dyne/cm)：16.0

5、 Polarizability(10^-24cm³）：8.02

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.1

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 94.9

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′,4′-difluoroacetophenone

Published by BDMAEE on 2024-02-27 | Permalink

Structural formula

Business number	04HG
Molecular formula	C8H6F2O
Molecular weight	156.13
label	F2C6H3COCH3, aromatic fluoride

Numbering system

CAS number:369-33-5

MDL number:MFCD00009891

EINECS number:206-717-7

RTECS number:None

BRN number:2206856

PubChem number:24856002

Physical property data

一 , physical property data

Traits ：Colorless transparent liquid

Density (g/mL, 25/4℃): 1.246
Relative vapor density (g/mL, air=1)：Not available

Melting point (ºC): 19-20

Boiling point (ºC, normal pressure):94-95
Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.4916

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: 36.26

2. Molar volume (m³/mol）：129.3

3. isotonic specific volume (90.2K):306.7

4. Surface Tension (dyne/cm):31.5

5. Polarizability（10^-24cm³):14.37

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: 1

5. Number of tautomers: 2

6. Topological molecule polar surface area 17.1

7. Number of heavy atoms: 11

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

None

Storage method

None

Synthesis method

None

Purpose

None

3,4-Dichloro-1-trifluoromethylbenzene

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	048D
Molecular formula	Cl2C7H4F3
Molecular weight	215
label	3,4-Dichlorotrifluorotoluene, 3,4-Dichlorotrifluoromethylbenzene, 4-(Trifluoromethyl)-1,2-dichlorobenzene, 1,2-Dichloro-4-trifluoromethylbenzene, Dichlorotrifluorotoluene, Aromatic halogen derivatives

Numbering system

CAS number:328-84-7

MDL number:MFCD00000555

EINECS number:206-337-1

RTECS number:CZ5527510

BRN number:1950151

PubChem ID:None

Physical property data

1. Physical property data

Properties: colorless transparent liquid

Density (g/mL, 25/ 4℃): 1.496

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

Melting point (ºC): – 11

Boiling point (ºC, normal pressure): 173-174

Boiling point (ºC, 5.2kPa): Not available

Refractive index: 1.4736

Flash point (ºC): 65

Specific rotation (º): Not available

Autoignition point or ignition temperature (ºC): Not available

Vapor pressure (kPa, 25ºC): Not available

p>

Saturated vapor pressure (kPa, 60ºC): Not available

Heat of combustion (KJ/mol): Not available

Critical temperature (ºC): Not available

Critical pressure (KPa): Not available

Oil-water (octanol/ Log value of the distribution coefficient of water): Not available

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

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

Solubility: Not available

Toxicological data

2. Toxicological data:

Acute toxicity: Not available.

Ecological data

3. Ecological data:

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

Molecular structure data

1. Molar refractive index: 41.02

2. Molar volume (cm³/mol): 146.9

3. Isotonic specific volume (90.2K ): 336.2

4. Surface tension (dyne/cm): 27.4

5. Polarizability (10^-24cm³): 16.26

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: 0

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. ComplexImpurity: 157

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain atomic stereocenter Quantity: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Covalent bonds Number of units: 1

Properties and stability

This product is toxic and its vapor can irritate the respiratory system. Damage to the skin caused by the liquid can cause itching and pain. The maximum allowable concentration in the air is 5mg/m3.

Storage method

Packed in galvanized iron barrels, net weight 200kg per barrel, stored in a ventilated, sun-proof and moisture-proof place

Synthesis method

1.Toluene method

2. Raw material consumption quota for p-chlorotoluene method: p-chlorotoluene (≥98%) 900kg/t; chlorine 2500kg/t; hydrogen fluoride 500kg/t. 3.3,4-Dichlorotrichloromethylbenzene fluorination method. The product yield of this method is 98.4%.

Purpose

Pesticides; pharmaceutical intermediates. Used as an intermediate for the synthesis of diphenyl ether fluorine-containing herbicides. Used to synthesize lactofluoropin, flufenacet, carboxyfen, etc.

3,5-Bis(trifluoromethyl)nitrobenzene

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	048B
Molecular formula	C8H3F6NO2
Molecular weight	255.11
label	3,5-ditrifluoromethylnitrobenzene, 3,5-bis(trifluoromethyl)nitrobenzene, 3,5-bis(trifluoromethyl)nitrobenzene, 1,3-bis(trifluoromethyl)-5-nitrobenzene, 3,5-bis(trifluoromethyl)nitrobenzene, 98+%, alpha,alpha,alpha,alpha’,alpha’,alpha’-Hexafluoro-5-nitro-m-xylene, Benzene, 1-nitro-3,5-bis(trifluoromethyl)-, LABOTEST-BB LT01143370, 1-NITRO-3,5-BIS(TRIFLUOROMETHYL)BENZENE, 1,3-BIS(TRIFLUOROMETHYL)-5-NITROBENZENE, 5-NITRO-1,3-BIS(TRIFLUOROMETHYL)BENZENE, A,

Numbering system

CAS number:328-75-6

MDL number:MFCD00000384

EINECS number:206-336-6

RTECS number:None

BRN number:1998251

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.535

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

Melting point (ºC):Not available

Boiling point (ºC, normal pressure): 71-72

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.426-1.428

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: 42.75

2. Molar volume (m³/mol）：168.2

3. isotonic specific volume (90.2K):377.1

Solubility: 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: 42.75

2. Molar volume (m³/mol）：168.2

3. isotonic specific volume (90.2K):377.1

4. Surface Tension (dyne/cm):25.2

5. Polarizability（10^-24cm³):16.95

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: 8

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: 17

8. Surface charge: 0

9. Complexity: 272

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

Pharmaceutical intermediates

” align=left> 4. Surface tension (dyne/cm): 25.2

5. Polarizability（10^-24cm³):16.95

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: 8

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: 17

8. Surface charge: 0

9. Complexity: 272

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

Pharmaceutical intermediates