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| CAS No.: | 114897-92-6 |
|---|---|
| Name: | 4-Bromo-2-fluorophenylacetic acid |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C8H6BrFO2 |
| Molecular Weight: | 233.037 |
| Synonyms: | (4-Bromo-2-fluorophenyl)aceticacid;2-(4-Bromo-2-fluorophenyl)acetic acid; |
| Density: | 1.698 g/cm3 |
| Boiling Point: | 320.432 °C at 760 mmHg |
| Flash Point: | 147.592 °C |
| Hazard Symbols: |
 Xi
|
| Risk Codes: | Xi:; ">  Xi:; |
| PSA: | 37.30000 |
| LogP: | 2.21530 |
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Specification
The 4-Bromo-2-fluorophenylacetic acid with the CAS number 114897-92-6 is also called Benzeneacetic acid,4-bromo-2-fluoro-. The IUPAC name is 2-(4-bromo-2-fluorophenyl)acetic acid. Its molecular formula is C8H6BrFO2. This chemical is a kind of organics. It should be stored in dry and cool environment.
The properties of the 4-Bromo-2-fluorophenylacetic acid are: (1)ACD/LogP: 2.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.7; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 10.39; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 2; (11)Polar Surface Area: 37.3 Å2; (12)Index of Refraction: 1.57; (13)Molar Refractivity: 45.05 cm3; (14)Molar Volume: 137.2 cm3; (15)Polarizability: 17.85×10-24cm3; (16)Surface Tension: 49 dyne/cm; (17)Enthalpy of Vaporization: 59.34 kJ/mol; (18)Vapour Pressure: 0.000132 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Brc1cc(F)c(CC(O)=O)cc1
(2)InChI: InChI=1/C8H6BrFO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)
(3)InChIKey: PNBIYFPZODYMOO-UHFFFAOYAA