3-Fluoro-4-methoxybenzoic acid

C₈H₇FO₃CAS 403-20-3170.14 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Ether

Properties

Molecular formula: C₈H₇FO₃
Molar mass: 170.14 g/mol
Exact mass: 170.0379 Da
Melting point: 208–210 °C
logP: 1.53Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation88.9% of notifiers

Aggregated from 9 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

403-20-3

SMILES

COc1ccc(C(=O)O)cc1F

InChIKey

HYNNNQDQEORWEU-UHFFFAOYSA-N

InChI

InChI=1S/C8H7FO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,1H3,(H,10,11)

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 3-fluoro-4-methoxy-
p-Anisic acid, 3-fluoro-
4-Methoxy-3-fluorobenzoic acid

Work with 3-Fluoro-4-methoxybenzoic 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

4-Fluoro-3-methoxybenzoic acid82846-18-277 % similar Veratric acid93-07-271 % similar 4-Methoxy-1,3-benzenedicarboxylic acid2206-43-167 % similar 3,4-Difluorobenzoic acid455-86-767 % similar 3-Amino-4-methoxybenzoic acid2840-26-865 % similar 1-(3-Fluoro-4-methoxyphenyl)ethanone455-91-465 % similar Isovanillic acid645-08-965 % similar 4-Methoxy-3-methylbenzoic acid6880-04-265 % 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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