4-Fluorobenzoic acid

C₇H₅FO₂CAS 456-22-4140.11 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid

Properties

Molecular formula: C₇H₅FO₂
Molar mass: 140.11 g/mol
Exact mass: 140.0274 Da
Melting point: 185 °C
Boiling point: 117 °C
logP: 1.52Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H302 Harmful if swallowed77.4% of notifiers
H315 Causes skin irritation17% of notifiers
H318 Causes serious eye damage77.4% of notifiers
H319 Causes serious eye irritation17% of notifiers
H335 May cause respiratory irritation13.2% of notifiers

Aggregated from 53 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

456-22-4

SMILES

O=C(O)c1ccc(F)cc1

InChIKey

BBYDXOIZLAWGSL-UHFFFAOYSA-N

InChI

InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

Weigh it out

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

Names and synonyms

4 names

Benzoic acid, 4-fluoro-
Benzoic acid, p-fluoro-
p-Fluorobenzoic acid
NSC 10321

Reactions

p-FLUOROBENZOIC ACID (Benzoic acid, p-fluoro-)product

Work with 4-Fluorobenzoic 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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Terephthalic acid100-21-071 % similar [1,1′-Biphenyl]-4,4′-dicarboxylic acid787-70-263 % similar 3,5-Difluorobenzoic acid455-40-362 % similar 3′-Fluoro[1,1′-biphenyl]-4-carboxylic acid1841-58-361 % similar 4′-Fluoro[1,1′-biphenyl]-3-carboxylic acid10540-39-359 % similar 2-(4-Fluorobenzoyl)benzoic acid7649-92-559 % similar 4,4′-Oxybis[benzoic acid]2215-89-658 % similar 4-Hydroxybenzoic acid99-96-758 % similar

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

Same formula

2-Fluoro-4-hydroxybenzaldehyde348-27-6 3-Fluoro-4-hydroxybenzaldehyde405-05-0 2-Fluorobenzoic acid445-29-4 3-Fluorobenzoic acid455-38-9

Elsewhere

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