Methyl 3-chlorobenzo[b]thiophene-2-carboxylate - CAS 21211-07-4

Catalog:	BB076911
Product Name:	Methyl 3-chlorobenzo[b]thiophene-2-carboxylate
CAS:	21211-07-4
Synonyms:	methyl 3-chlorobenzothiophene-2-carboxylate; 3-Chlorobenzo[b]thiophene-2-carboxylic acid methyl ester; Benzo[b]thiophene-2-carboxylic acid, 3-chloro-, methyl ester

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	methyl 3-chloro-1-benzothiophene-2-carboxylate
Molecular Weight:	226.68
Molecular Formula:	C10H7ClO2S
Canonical SMILES:	COC(=O)C1=C(C2=CC=CC=C2S1)Cl
InChI:	InChI=1S/C10H7ClO2S/c1-13-10(12)9-8(11)6-4-2-3-5-7(6)14-9/h2-5H,1H3
InChI Key:	VAPMGETZRJYSLW-UHFFFAOYSA-N
Boiling Point:	338.8±22.0°C (Predicted)
Melting Point:	80-84°C
Purity:	≥95%
Density:	1.391±0.06 g/cm3 (Predicted)
Appearance:	Solid

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Related Functional Groups

Benzofuran/Benzothiophene

[328270-02-6]
2-Amino-6-ethyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
[335671-77-7]
7-Bromo-2,3-dihydrobenzofuran-5-carboxylic acid
[34761-09-6]
Ethyl 3-aminobenzo[b]thiophene-2-carboxylate
[1427556-50-0]
N-(9,9-Dimethyl-9H-fluoren-2-yl)dibenzo[b,d]furan-3-amine
N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-2-amine
N-(9,9-diphenyl-9H-fluoren-2-yl)dibenzo[b,d]furan-3-amine

Carbonyl Compounds

[91125-43-8]
Sulfophenyl nonanoate sodium salt
[17746-05-3]
Undecanoyl chloride
[1018141-88-2]
1-(2-Cyanoethyl)-3-methyl-6-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
[956439-56-8]
1-(Carboxymethyl)-3-nitro-1H-pyrazole-5-carboxylic acid
[1431966-64-1]
1-{2-[(3-Methoxypropyl)amino]-4-methyl-1,3-thiazol-5-yl}ethanone hydrochloride
[1016519-61-1]
2-(Methyl-2-pyridylamino)acetic Acid

Halides

[1855911-19-1]
1-(4-Bromo-2-ethylpyrazol-3-yl)-N-methylmethanamine hydrochloride
[832741-29-4]
1-(4-Bromo-5-propylthiophen-2-yl)ethanone
[2367-82-0]
1,2,3,5-Tetrafluorobenzene
[932890-93-2]
1-{4-[(2,4-Dichlorobenzyl)oxy]-3-ethoxyphenyl}methanamine
[444581-46-8]
1-Bromo-2-(1,1-difluoroethyl)benzene
[1431966-58-3]
2,2-Difluoro-N-(2-morpholin-4-ylethyl)ethanamine dihydrochloride

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P317, P330, and P501
Signal Word:	Warning

Complexity:	234
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	225.9855283
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	225.9855283
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.8