2-Acetamido-5-chlorobenzoic Acid Methyl Ester

C₁₀H₁₀ClNO₃CAS 20676-54-4227.64 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₁₀H₁₀ClNO₃
Molar mass: 227.64 g/mol
Exact mass: 227.0349 Da
Melting point: 130 °C
logP: 2.73Crippen estimate
Polar surface area: 58.9 Å²
H-bond donors / acceptors: 1 / 3
Rotatable bonds: 2

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

20676-54-4

SMILES

COC(=O)c1cc(Cl)ccc1N=C(C)O

InChIKey

TVAAIYFBEWHVCV-UHFFFAOYSA-N

InChI

InChI=1S/C10H10ClNO3/c1-6(13)12-9-4-3-7(11)5-8(9)10(14)15-2/h3-5H,1-2H3,(H,12,13)

Weigh it out

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

Names and synonyms

6 names

Methyl 2-(acetylamino)-5-chlorobenzoate
Benzoic acid, 2-(acetylamino)-5-chloro-, methyl ester
Anthranilic acid, N-acetyl-5-chloro-, methyl ester
Methyl N-acetyl-5-chloroanthranilate
Methyl 5-chloro-N-acetylanthranilate
2-Acetylamino-5-chloro-benzoic acid methyl ester

Work with 2-Acetamido-5-chlorobenzoic 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 5-chloro-2-hydroxybenzoate4068-78-460 % similar Methyl 2,5-dichlorobenzoate2905-69-359 % similar Methyl 4-acetamido-5-chloro-2-methoxybenzoate4093-31-658 % similar Methyl 2-bromo-5-chlorobenzoate27007-53-056 % similar Methyl 5-chloro-2-methoxybenzoate33924-48-056 % similar Methyl 2-amino-5-chlorobenzoate5202-89-156 % similar Methyl 2,4-dichlorobenzoate35112-28-855 % similar N-(2,4-Dichlorophenyl)acetamide6975-29-754 % similar

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

Elsewhere

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