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| CAS No.: | 415965-24-1 |
|---|---|
| Name: | 4-BROMO-2-FLUORO-5-METHYLBENZOIC ACID |
| Molecular Structure: | |
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| Formula: | C8H6BrFO2 |
| Molecular Weight: | 233.037 |
| Synonyms: | 4-bromo-2-fluoro-5-methylbenzoic acid; benzoic acid, 4-bromo-2-fluoro-5-methyl- |
| Density: | 1.68 g/cm3 |
| Boiling Point: | 302.2 °C at 760 mmHg |
| Flash Point: | 136.5 °C |
| PSA: | 37.30000 |
| LogP: | 2.59480 |
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Specification
This chemical is called Benzoic acid, 4-bromo-2-fluoro-5-methyl-, and its systematic name is 4-bromo-2-fluoro-5-methyl-benzoic acid. With the molecular formula of C8H6BrFO2, its molecular weight is 233.03. The CAS registry number of this chemical is 415965-24-1.
Other characteristics of the Benzoic acid, 4-bromo-2-fluoro-5-methyl- can be summarised as followings: (1)ACD/LogP: 3.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.95; (4)ACD/LogD (pH 7.4): 0.15; (5)#H bond acceptors: 2; (6)#H bond donors: 1; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 37.3 Å2; (9)Index of Refraction: 1.573; (10)Molar Refractivity: 45.69 cm3; (11)Molar Volume: 138.6 cm3; (12)Polarizability: 18.11×10-24cm3; (13)Surface Tension: 47.8 dyne/cm; (14)Density: 1.68 g/cm3; (15)Flash Point: 136.5 °C; (16)Enthalpy of Vaporization: 57.27 kJ/mol; (17)Boiling Point: 302.2 °C at 760 mmHg; (18)Vapour Pressure: 0.000446 mmHg at 25°C.
You can still convert the following datas into molecular structure:
1.SMILES: Cc1cc(c(cc1Br)F)C(=O)O
2.InChI: InChI=1/C8H6BrFO2/c1-4-2-5(8(11)12)7(10)3-6(4)9/h2-3H,1H3,(H,11,12)
3.InChIKey: PJJJBQHQICIYJH-UHFFFAOYAT