Methyl 3-amino-4-chlorobenzoate

C₈H₈ClNO₂CAS 40872-87-5185.61 g/mol

Open in Covalent MOL file

Aryl halide Ester Primary amine

Properties

Molecular formula: C₈H₈ClNO₂
Molar mass: 185.61 g/mol
Exact mass: 185.0244 Da
logP: 1.71Crippen estimate
Polar surface area: 52.3 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed20% of notifiers
H312 Harmful in contact with skin20% of notifiers
H315 Causes skin irritation80% of notifiers
H319 Causes serious eye irritation80% of notifiers
H332 Harmful if inhaled20% of notifiers
H335 May cause respiratory irritation60% of notifiers

Aggregated from 5 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

40872-87-5

SMILES

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

InChIKey

LOCJPOYKBUUVKU-UHFFFAOYSA-N

InChI

InChI=1S/C8H8ClNO2/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.

Work with Methyl 3-amino-4-chlorobenzoate

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 4-amino-3-chlorobenzoate84228-44-477 % similar Methyl 3,4-dichlorobenzoate2905-68-271 % similar Methyl 3,4-diaminobenzoate36692-49-671 % similar Dimethyl 3-aminoterephthalate5372-81-669 % similar 4-Chloro-3-methylbenzoic acid methyl ester91367-05-467 % similar Methyl 3-amino-4-methylbenzoate18595-18-165 % similar Methyl 3-amino-4-methoxybenzoate24812-90-665 % similar 3-Amino-4-fluorobenzoic acid methyl ester369-26-663 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(2-Chlorophenyl)glycine141196-64-7 (2S)-2-Amino-2-(2-chlorophenyl)acetic acid141315-50-6 Ethyl chloronicotinate1452-94-4 2-Amino-5-chloro-3-methylbenzoic acid20776-67-4 Ethyl 6-chloropicolinate21190-89-6 Methyl 2-Chloro-6-methylisonicotinate3998-90-1 Methyl-5-amino-2-chlorobenzoate42122-75-8 Methyl 4-amino-2-chlorobenzoate46004-37-9

Elsewhere

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