Methyl 3-chlorobenzo[B]thiophene-2-carboxylate

C10H7ClO2SCAS 21211-07-4226.67 g/mol

Open in Covalent MOL file
OOSCl
Aryl halideEster

Properties

Molecular formula
C10H7ClO2S
Molar mass
226.67 g/mol
Exact mass
225.9855 Da
logP
3.34Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

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

Precautionary statements

P264, P270, P301+P317, P330, P501

Identifiers

CAS number
21211-07-4
SMILES
COC(=O)C1=C(C2=CC=CC=C2S1)Cl
InChIKey
VAPMGETZRJYSLW-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3

Weigh it out

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Work with Methyl 3-chlorobenzo[B]thiophene-2-carboxylate

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

3-Chlorobenzo(b)thiophene-2-carbonyl chloride21815-91-859 % similar 3-Chlorobenzo[b]thiophene-2-carboxylic acid21211-22-357 % similar 3-Chloro-1-benzothiophene-2-carbohydrazide62524-21-453 % similar Methyl benzo(b)thiophene-2-carboxylate22913-24-247 % similar Methyl 3-aminothieno[3,2-b]pyridine-2-carboxylate111042-90-146 % similar Methyl 2,3-dichlorobenzoate2905-54-645 % similar Methyl 3-chlorothiophene-2-carboxylate88105-17-345 % similar Methyl 2-chlorobenzoate610-96-844 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

5-Chlorobenzo[b]thiophene-3-acetic acid17266-30-7 1-Naphthalenesulfonyl chloride85-46-1 2-Naphthalenesulfonyl chloride93-11-8

Elsewhere

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