Methyl-4-amino-3-fluorobenzoate

C₈H₈FNO₂CAS 185629-32-7169.16 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

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

185629-32-7

SMILES

COC(=O)C1=CC(=C(C=C1)N)F

InChIKey

DOMJYWCXCVFKCA-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

Methyl 4-amino-3-fluorobenzoate

Work with Methyl-4-amino-3-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

Dimethyl 2-fluoroterephthalate5292-47-771 % similar Methyl 3,4-diaminobenzoate36692-49-671 % similar Methyl 3,4-difluorobenzoate369-25-571 % similar Methyl 4-amino-3-methylbenzoate18595-14-765 % similar Methyl 4-amino-3-methoxybenzoate41608-64-465 % similar Dimethyl 3-aminoterephthalate5372-81-664 % similar Methyl 4-amino-3-bromobenzoate106896-49-563 % similar Methyl 4-amino-3-iodobenzoate19718-49-163 % 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 (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

PubChem CAS Common Chemistry NIST WebBook