Methyl 3-amino-2-fluorobenzoate

C₈H₈FNO₂CAS 1195768-18-3169.16 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
logP: 1.19Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor37.5% of notifiers
H302 Harmful if swallowed25% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage12.5% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation37.5% of notifiers

Aggregated from 8 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

1195768-18-3

SMILES

COC(=O)c1cccc(N)c1F

InChIKey

UOYDNSRSUSNCKS-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

3 names

Benzoic acid, 3-amino-2-fluoro-, methyl ester
3-Amino-2-fluorobenzoic acid methyl ester
Methyl 2-fluoro-3-aminobenzoate

Work with Methyl 3-amino-2-fluorobenzoate

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

2,3-Diaminobenzoic acid methyl ester107582-20-771 % similar Dimethyl 3-aminobenzene-1,2-dicarboxylate34529-06-171 % similar Methyl anthranilate134-20-370 % similar Methyl 3-amino-2-methylbenzoate18583-89-669 % similar Methyl 3-bromo-2-fluorobenzoate206551-41-967 % similar Methyl 2-fluoro-3-methylbenzoate586374-04-167 % similar Methyl 2-amino-3-methoxybenzoate5121-34-658 % similar 2-Fluoro-3-nitrobenzoic acid methyl ester946126-94-957 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

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 3-Amino-4-fluorobenzoic acid methyl ester369-26-6

Elsewhere

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