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| CAS No.: | 328-89-2 |
|---|---|
| Name: | 2-bromo-4-(trifluoromethyl)benzoic acid |
| Molecular Structure: | |
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| Formula: | C8H4BrF3O2 |
| Molecular Weight: | 269.018 |
| Synonyms: | p-Toluicacid, 2-bromo-a,a,a-trifluoro- (7CI,8CI);2-Bromo-4-(trifluoromethyl)benzoic acid; |
| EINECS: | 206-339-2 |
| Density: | 1.773 g/cm3 |
| Melting Point: | 114.0 to 118.0 °C |
| Boiling Point: | 271.9 °C at 760 mmHg |
| Flash Point: | 118.3 °C |
| Appearance: | white to light yellow crystal powder |
| PSA: | 37.30000 |
| LogP: | 3.16610 |
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Specification
The Benzoic acid,2-bromo-4-(trifluoromethyl)-, with the CAS registry number 3289-47-2, is also known as 2-Bromo-α,α,α-trifluoro-p-toluic acid. It belongs to the product categories of Benzene Series; Benzoic Acid. Its EINECS registry number is 206-339-2. This chemical's molecular formula is C8H4BrF3O2 and molecular weight is 269.0153696. What's more, its IUPAC name and systematic name are the same which is called 2-Bromo-4-(trifluoromethyl)benzoic acid. It is white to light yellow crystal powder.
Physical properties about Benzoic acid,2-bromo-4-(trifluoromethyl)-: (1)ACD/LogP: 3.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.19; (4)ACD/LogD (pH 7.4): -0.1; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.52; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.516; (14)Molar Refractivity: 45.85 cm3; (15)Molar Volume: 151.6 cm3; (16)Surface Tension: 38.2 dyne/cm; (17)Density: 1.773 g/cm3; (18)Flash Point: 118.3 °C; (19)Enthalpy of Vaporization: 53.9 kJ/mol; (20)Boiling Point: 271.9 °C at 760 mmHg; (21)Vapour Pressure: 0.00306 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)c1ccc(cc1Br)C(F)(F)F
(2)InChI: InChI=1/C8H4BrF3O2/c9-6-3-4(8(10,11)12)1-2-5(6)7(13)14/h1-3H,(H,13,14)
(3)InChIKey: SINIIFNWZPCJGU-UHFFFAOYAZ