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
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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
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