4-Fluoromandelic acid

C₈H₇FO₃CAS 395-33-5170.14 g/mol

Open in Covalent MOL file

Alcohol Aryl halide Carboxylic acid

Properties

Molecular formula: C₈H₇FO₃
Molar mass: 170.14 g/mol
Exact mass: 170.0379 Da
Melting point: 135 °C
logP: 0.94Crippen estimate
Polar surface area: 57.5 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed14.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

395-33-5

SMILES

O=C(O)C(O)c1ccc(F)cc1

InChIKey

RWCMOQXHIDWDDJ-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

11 names

Benzeneacetic acid, 4-fluoro-α-hydroxy-
Mandelic acid, p-fluoro-
4-Fluoro-α-hydroxybenzeneacetic acid
p-Fluoromandelic acid
2-Hydroxy-2-(4-fluorophenyl)acetic acid
(±)-p-Fluoromandelic acid
(±)-4′-Fluoromandelic acid
2-(4-Fluorophenyl)-2-hydroxyacetic acid
NSC 73990
DL-4-Fluoromandelic acid
(4-Fluorophenyl)hydroxyacetic acid

Work with 4-Fluoromandelic 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

3,5-Difluoromandelic acid132741-31-268 % similar 4-Hydroxymandelic acid1198-84-167 % similar (S)-Mandelic acid17199-29-063 % similar (-)-Mandelic acid611-71-263 % similar Mandelic acid611-72-363 % similar Mandelic acid90-64-263 % similar (R)-2-(4-Chlorophenyl)-2-hydroxyethanoic acid32189-36-963 % similar 4-Chloromandelic acid492-86-463 % 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

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