3,5-Bis(trichloromethyl)benzoic acid
Structural formula
| Business number | 07FP |
|---|---|
| Molecular formula | C9H4F6O2 |
| Molecular weight | 258.12 |
| label |
3,5-Bistrifluoromethylbenzoic acid, 3,5-bis(trifluoromethyl)benzoic acid, 3,5-Di(Trifluoromethyl)Benzoic Acid, Bis(3,5-Trifluoromethyl)Benzoic Acid, (CF3)2C6H3CO2H, aromatic compounds |
Numbering system
CAS number:725-89-3
MDL number:MFCD00000388
EINECS number:211-970-1
RTECS number:DG4448020
BRN number:2058600
PubChem number:24853936
Physical property data
1. Characteristics: white fibrous solid
2. Density (g/mL,25/4℃):1.42
3. Relative vapor density ( g/mL,AIR =1): Undetermined
4. Melting point (ºC):140 -144
5. Boiling point (ºC,Normal pressure): Undetermined
6. Boiling point (ºC,5.2kPa): Undetermined
7. Refractive index: undetermined
8. Flashpoint (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 limit (%,V/V): Undetermined
18. Lower explosion limit (%,V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
Acute toxicity: miceceliacLD50：100mg/ kg
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: 43.14
2. Molar volume（ m3/mol )：168.9
3. isotonic ratio（90.2K）：383.8
4. Surface Tension(dyne/cm)：26.6
5. Dielectric constant:
6. Dipole moment（10 -24cm3）：
7. Polarizability: 17.10
Compute chemical data
1. Hydrophobic parameters Calculate reference value (XlogP）：3.8
2. Hydrogen Bonding Number of donors: 1
3. Hydrogen Bonding Number of receptors: 8
4. Rotatable Number of chemical bonds: 1
5. Topological molecular polarity Surface area (TPSA): 37.3
6. Heavy atoms Quantity: 17
7. Surface charge ：0
8. Complexity ：273
9. Isotope atomic number:0
10. Determine the number of atomic stereocenters:0
11. Uncertain number of stereocenters:0
12. Determine the number of stereocenters of chemical bonds:0
13. Uncertain number of chemical bond stereocenters:0
14. Number of covalent bond units: 1
Properties and stability
Stable under normal temperature and pressure, avoid contact with oxides
Storage method
Keep container tightly sealed Take it out of the container and store it in a cool, dry place
Synthesis method
None yet
Purpose
None yet
