3-Amino-4-fluorobenzoic acid methyl ester

C₈H₈FNO₂CAS 369-26-6169.16 g/mol

Open in Covalent MOL file

Aryl halide Ester Primary amine

Properties

Molecular formula: C₈H₈FNO₂
Molar mass: 169.16 g/mol
Exact mass: 169.0539 Da
Melting point: 105–107 °C
logP: 1.19Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

369-26-6

SMILES

COC(=O)c1ccc(F)c(N)c1

InChIKey

ABELEDYNIKPYTP-UHFFFAOYSA-N

InChI

InChI=1S/C8H8FNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 3-amino-4-fluoro-, methyl ester
Methyl 3-amino-4-fluorobenzoate

Work with 3-Amino-4-fluorobenzoic acid methyl ester

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 3,4-diaminobenzoate36692-49-671 % similar Methyl 3,4-difluorobenzoate369-25-571 % similar Dimethyl 3-aminoterephthalate5372-81-669 % similar Ethyl 3-amino-4-fluorobenzoate455-75-467 % similar Methyl 3-amino-4-methylbenzoate18595-18-165 % similar Methyl 3-amino-4-methoxybenzoate24812-90-665 % similar Methyl 3-amino-4-chlorobenzoate40872-87-563 % similar Methyl 3-amino-4-iodobenzoate412947-54-763 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-amino-2-fluorobenzoate1195768-18-3 Methyl5-fluoro-6-methylpicolinate1245647-61-3 2,3-Dimethyl-4-fluoronitrobenzene1736-87-4 Methyl-4-amino-3-fluorobenzoate185629-32-7 (S)-4-Fluorophenylglycine19883-57-9 (2-Fluorophenyl)glycine2343-27-3 Methyl 2-amino-4-fluorobenzoate2475-81-2 Methyl 2-amino-5-fluorobenzoate319-24-4

Elsewhere

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