2-(4-Bromo-2-fluorophenyl)acetic acid

C₈H₆BrFO₂CAS 114897-92-6233.04 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₆BrFO₂
Molar mass: 233.04 g/mol
Exact mass: 231.9535 Da
logP: 2.22Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

114897-92-6

SMILES

C1=CC(=C(C=C1Br)F)CC(=O)O

InChIKey

PNBIYFPZODYMOO-UHFFFAOYSA-N

InChI

InChI=1S/C8H6BrFO2/c9-6-2-1-5(3-8(11)12)7(10)4-6/h1-2,4H,3H2,(H,11,12)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names

4-Bromo-2-fluorophenylacetic acid

Work with 2-(4-Bromo-2-fluorophenyl)acetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-(4-Bromo-2-fluorophenyl)propanoic acid134057-95-773 % similar 2,4-Difluorophenylacetic acid81228-09-367 % similar 2-(4-Bromo-2,6-difluorophenyl)acetic acid537033-54-864 % similar 4-Chloro-2-fluorophenylacetic acid194240-75-063 % similar 2-Fluoro-4-methylbenzeneacetic acid518070-28-563 % similar 2,5-Dibromophenylacetic acid203314-28-762 % similar 2,4,5-Trifluorophenylacetic acid209995-38-060 % similar 2-(2-Fluoro-4-methoxyphenyl)acetic acid883531-28-059 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Bromo-1-(5-fluoro-2-hydroxyphenyl)ethanone126581-65-5 4-Bromo-2-fluoro-benzoic acid methyl ester179232-29-2 3-Bromo-4-fluorophenylacetic acid194019-11-9 Methyl 3-bromo-2-fluorobenzoate206551-41-9 4-Bromo-2-fluoro-5-methylbenzoic acid415965-24-1 2-Bromo-4-fluorobenzeneacetic acid61150-59-2 Methyl 2-bromo-5-fluorobenzoate6942-39-8 2-(2-Bromo-5-fluorophenyl)acetic acid739336-26-6

Elsewhere

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