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| CAS No.: | 170108-05-1 |
|---|---|
| Name: | 2-Bromo-3,4-difluorobenzoic acid |
| Molecular Structure: | |
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| Formula: | C7H3BrF2O2 |
| Molecular Weight: | 237 |
| Synonyms: | Benzoic acid, 2-bromo-3,4-difluoro-; |
| Density: | 1.872 g/cm3 |
| Boiling Point: | 292.9 °C at 760 mmHg |
| Flash Point: | 131 °C |
| PSA: | 37.30000 |
| LogP: | 2.42550 |
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Specification
The 2-Bromo-3, 4-difluorobenzoic acid, with the CAS registry number 170108-05-1, is also known as Benzoic acid, 2-bromo-3, 4-difluoro-. It belongs to the product category of Benzoic Acid. This chemical's molecular formula is C7H3BrF2O2 and molecular weight is 236.9983264. What's more, its systematic name is 2-Bromo-3, 4-difluorobenzoic acid.
Physical properties about 2-Bromo-3, 4-difluorobenzoic acid are: (1)ACD/LogP: 2.41; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 1; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 2; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 37.3 Å2; (11)Index of Refraction: 1.558; (12)Molar Refractivity: 40.86 cm3; (13)Molar Volume: 126.5 cm3; (14)Polarizability: 16.19×10-24 cm3; (15)Surface Tension: 48.5 dyne/cm; (16)Density: 1.872 g/cm3; (17)Flash Point: 131 °C; (18)Enthalpy of Vaporization: 56.23 kJ/mol; (19)Boiling Point: 292.9 °C at 760 mmHg; (20)Vapour Pressure: 0.000811 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Fc1ccc(C(O)=O)c(Br)c1F
(2) InChI: InChI=1/C7H3BrF2O2/c8-5-3(7(11)12)1-2-4(9)6(5)10/h1-2H,(H,11,12)
(3) InChIKey: SPVFFPDJYPMULI-UHFFFAOYAY