Methyl 4-amino-2-chlorobenzoate

C₈H₈ClNO₂CAS 46004-37-9185.61 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

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

46004-37-9

SMILES

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

InChIKey

DSHBGNPOIBSIOQ-UHFFFAOYSA-N

InChI

InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,10H2,1H3

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Work with Methyl 4-amino-2-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 2,4-dichlorobenzoate35112-28-867 % similar 4-Bromo-2-chlorobenzoic acid methyl ester185312-82-763 % similar Methyl 4-amino-2-methoxybenzoate27492-84-863 % similar Methyl 4-amino-2-hydroxybenzoate4136-97-463 % similar Methyl 2-chloro-4-fluorobenzoate85953-29-363 % similar Methyl 2-chlorobenzoate610-96-863 % similar Methyl 2-amino-3-chlorobenzoate77820-58-762 % similar Methyl 5-amino-2-hydroxybenzoate42753-75-359 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-(2-Chlorophenyl)glycine141196-64-7 (αS)-α-Amino-2-chlorobenzeneacetic 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 3-amino-4-chlorobenzoate40872-87-5 Methyl-5-amino-2-chlorobenzoate42122-75-8

Elsewhere

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