Structural formula
| Business number | 04U0 |
|---|---|
| Molecular formula | C7H3F5O |
| Molecular weight | 198 |
| label |
None yet |
Numbering system
CAS number:440-60-8
MDL number:MFCD00004602
EINECS number:207-126-7
RTECS number:DP0695000
BRN number:2052669
PubChem number:24851790
Physical property data
一 , physical property data
Traits ：White solid
Density (g/mL,25/4℃): Not available
Relative Vapor density (g/mL, air=1)：Not available
Melting point (ºC): 37-38
Boiling point (ºC, normal pressure): 114-115
Boiling point (ºC, 5.2kPa): Not available
Refraction Rate: Not available
Flash Point (ºC): 87
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:32.67
2、 Molar volume（m3/mol)：124.2
3、 Isotonic specific volume (90.2K):296.4
4、 Surface tension（dyne/cm)：32.3
5、 Polarizability(10-24cm3）：12.95
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 1.5
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: 13
8. Surface charge: 0
9. Complexity: 162
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
The preparation method is 2,3,4,5,6-pentafluorobenzoic acid on a Zn electrode in 5% H2 The product is obtained by fluidized bed electrolysis in SO4 solution.
Purpose
Intermediates for pharmaceuticals, pesticides, and liquid crystal materials.
