Methyl 4-fluorosalicylate

C₈H₇FO₃CAS 392-04-1170.14 g/mol

Open in Covalent MOL file

Aryl halide Ester Phenol

Properties

Molecular formula: C₈H₇FO₃
Molar mass: 170.14 g/mol
Exact mass: 170.0379 Da
Melting point: 42 °C
logP: 1.32Crippen estimate
Polar surface area: 46.5 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed28.6% of notifiers
H315 Causes skin irritation85.7% of notifiers
H318 Causes serious eye damage28.6% of notifiers
H319 Causes serious eye irritation71.4% 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

392-04-1

SMILES

COC(=O)c1ccc(F)cc1O

InChIKey

WPWUDDDJTIZBGL-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 4-fluoro-2-hydroxy-, methyl ester
Salicylic acid, 4-fluoro-, methyl ester
Methyl 4-fluoro-2-hydroxybenzoate
4-Fluoro-2-hydroxybenzoic acid methyl ester

Work with Methyl 4-fluorosalicylate

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

Methyl 2,4-difluorobenzoate106614-28-267 % similar Methyl 2,4-dihydroxybenzoate2150-47-267 % similar Methyl 2-amino-4-fluorobenzoate2475-81-265 % similar Methyl 2-hydroxy-p-toluate4670-56-865 % similar Methyl 2-hydroxy-4-iodobenzoate18179-39-063 % similar Methyl 4-fluoro-2-methoxybenzoate204707-42-663 % similar Methyl 4-amino-2-hydroxybenzoate4136-97-463 % similar Methyl 4-methoxysalicylate5446-02-663 % 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 5-Fluoro-2-methoxybenzoic acid394-04-7 2-Fluoro-4-methoxybenzoic acid394-42-3

Elsewhere

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