2-(4-Chloro-3-fluorophenyl)acetic acid

C₈H₆ClFO₂CAS 883500-51-4188.58 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₆ClFO₂
Molar mass: 188.58 g/mol
Exact mass: 188.0040 Da
logP: 2.11Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

883500-51-4

SMILES

C1=CC(=C(C=C1CC(=O)O)F)Cl

InChIKey

QIYNMJFDEWFEKJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H6ClFO2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)

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Names and synonyms

1 names

4-Chloro-3-fluorophenylacetic acid

Work with 2-(4-Chloro-3-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-Chloro-4-fluorophenylacetic acid705-79-376 % similar 3,4-Dichlorophenylacetic acid5807-30-773 % similar (3,4-Difluorophenyl)acetic acid658-93-570 % similar 3-Fluoro-4-hydroxybenzeneacetic acid458-09-364 % similar 3-Chloro-4-hydroxyphenylacetic acid33697-81-362 % similar 2-(4-Bromo-3-fluorophenyl)acetic acid942282-40-862 % similar 3-Fluoro-4-(trifluoromethyl)phenylacetic acid238754-67-159 % similar 3-Fluorophenylacetic acid331-25-958 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-4-fluorobenzeneacetic acid177985-32-9 4-Chloro-2-fluorophenylacetic acid194240-75-0 2-(3-Chloro-5-fluorophenyl)acetic acid202001-00-1 3-Chloro-2-fluorobenzeneacetic acid261762-96-3 2-Fluoro-4-methoxybenzoylchloride321-24-4 2-Chloro-6-fluoro-3-methylbenzoic acid32890-89-4 6-Chloro-2-fluoro-3-methylbenzoic acid32890-90-7 2-Chloro-6-fluorobenzeneacetic acid37777-76-7

Elsewhere

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