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| CAS No.: | 161622-14-6 |
|---|---|
| Name: | 4-BROMO-3-(TRIFLUOROMETHYL)BENZOIC ACID |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C8H4BrF3O2 |
| Molecular Weight: | 269.018 |
| Synonyms: | 4-Bromo-3-(trifluoromethyl)benzoicacid;4-Bromo-α,α,α-trifluoro-m-toluic acid; |
| Density: | 1.773 g/cm3 |
| Boiling Point: | 289.2 °C at 760 mmHg |
| Flash Point: | 128.7 °C |
| Appearance: | White crystalline powder |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 37.30000 |
| LogP: | 3.16610 |
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Specification
The Benzoic acid,4-bromo-3-(trifluoromethyl)-, with the CAS registry number 161622-14-6, has the systematic name of 4-bromo-3-(trifluoromethyl)benzoic acid. It is a kind of light and air sensitive white crystalline powder. And the molecular formula of this chemical is C8H4BrF3O2.
The physical properties of Benzoic acid,4-bromo-3-(trifluoromethyl)- are as following: (1)ACD/LogP: 3.80; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.87; (4)ACD/LogD (pH 7.4): 0.73; (5)ACD/BCF (pH 5.5): 5.3; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 32.35; (8)ACD/KOC (pH 7.4): 2.36; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 37.3 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 45.85 cm3; (15)Molar Volume: 151.6 cm3; (16)Polarizability: 18.17×10-24cm3; (17)Surface Tension: 38.2 dyne/cm; (18)Density: 1.773 g/cm3; (19)Flash Point: 128.7 °C; (20)Enthalpy of Vaporization: 55.81 kJ/mol; (21)Boiling Point: 289.2 °C at 760 mmHg; (22)Vapour Pressure: 0.00103 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)c1cc(ccc1Br)C(O)=O
(2)InChI: InChI=1/C8H4BrF3O2/c9-6-2-1-4(7(13)14)3-5(6)8(10,11)12/h1-3H,(H,13,14)
(3)InChIKey: GPBPFDPENZHCPR-UHFFFAOYAK