4-Amino-3-fluorobenzoic acid

C₇H₆FNO₂CAS 455-87-8155.13 g/mol

Open in Covalent MOL file

Aryl halide Carboxylic acid Primary amine

Properties

Molecular formula: C₇H₆FNO₂
Molar mass: 155.13 g/mol
Exact mass: 155.0383 Da
Melting point: 215–216 °C
logP: 1.11Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 1

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

455-87-8

SMILES

Nc1ccc(C(=O)O)cc1F

InChIKey

JSKXHTHMCCDEGD-UHFFFAOYSA-N

InChI

InChI=1S/C7H6FNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 4-amino-3-fluoro-
NSC 25758
3-Fluoro-4-aminobenzoic acid

Work with 4-Amino-3-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3,4-Difluorobenzoic acid455-86-768 % similar 3,4-Diaminobenzoic acid619-05-668 % similar 4-Amino-3-hydroxybenzoic acid2374-03-062 % similar 3-Fluoro-4-hydroxybenzoic acid350-29-862 % similar 2-Aminoterephthalic acid10312-55-761 % similar 2,2'-Diamino-[1,1'-biphenyl]-4,4'-dicarboxylic acid41738-56-161 % similar 4-Amino-3-mercaptobenzoic acid14543-45-460 % similar 4-Bromo-3-fluorobenzoic acid153556-42-460 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 5-fluoropyridine-2-carboxylate107504-07-4 6-Fluoronicotinic acid methyl ester1427-06-1 2-Fluoro-1-methyl-4-nitrobenzene1427-07-2 3-Amino-4-fluorobenzoic acid2365-85-7 1-Fluoro-3-methyl-2-nitrobenzene3013-27-2 5-Fluoro-2-methoxynicotinaldehyde351410-62-3 2-Amino-6-fluorobenzoic acid434-76-4 2-Fluoro-1-methyl-3-nitrobenzene437-86-5

Elsewhere

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