3-Fluoro-4-hydroxybenzeneacetic acid

C₈H₇FO₃CAS 458-09-3170.14 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Phenol

Properties

Molecular formula: C₈H₇FO₃
Molar mass: 170.14 g/mol
Exact mass: 170.0379 Da
Melting point: 132–133 °C
logP: 1.16Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

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

Aggregated from 47 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

458-09-3

SMILES

O=C(O)Cc1ccc(O)c(F)c1

InChIKey

YRFBZAHYMOSSGX-UHFFFAOYSA-N

InChI

InChI=1S/C8H7FO3/c9-6-3-5(4-8(11)12)1-2-7(6)10/h1-3,10H,4H2,(H,11,12)

Weigh it out

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

Names and synonyms

8 names

Benzeneacetic acid, 3-fluoro-4-hydroxy-
Acetic acid, (3-fluoro-4-hydroxyphenyl)-
Capacin
3-Fluoro-4-hydroxyphenylacetic acid
Kapacin
Thyreostaticum EBEWE
Wiflucin
2-(3-Fluoro-4-hydroxyphenyl)acetic acid

Work with 3-Fluoro-4-hydroxybenzeneacetic 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-Dihydroxyphenylacetic acid102-32-972 % similar (3,4-Difluorophenyl)acetic acid658-93-572 % similar 3-Chloro-4-hydroxyphenylacetic acid33697-81-364 % similar 3-Bromo-4-hydroxyphenylacetic acid38692-80-764 % similar 2-(4-Chloro-3-fluorophenyl)acetic acid883500-51-464 % similar 2-(4-Bromo-3-fluorophenyl)acetic acid942282-40-864 % similar 3-Fluoro-4-(trifluoromethyl)phenylacetic acid238754-67-161 % similar 3-Bromo-4-fluorophenylacetic acid194019-11-959 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3-Fluoro-2-methoxybenzoic acid106428-05-1 2-Fluoro-3-methoxybenzoic acid137654-20-7 2-Fluoro-6-methoxybenzoic acid137654-21-8 Methyl 2-fluoro-4-hydroxybenzoate197507-22-5 2-Fluoro-5-methoxybenzoic acid367-83-9 Methyl 5-fluoro-2-hydroxybenzoate391-92-4 Methyl 4-fluorosalicylate392-04-1 5-Fluoro-2-methoxybenzoic acid394-04-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook