3-Chlorobenzothiophene-2-carboxylic Acid - CAS 21211-22-3

Catalog:	BB016692
Product Name:	3-Chlorobenzothiophene-2-carboxylic Acid
CAS:	21211-22-3
Synonyms:	3-chloro-1-benzothiophene-2-carboxylic acid; 3-chloro-1-benzothiophene-2-carboxylic acid

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Computed Properties

IUPAC Name:	3-chloro-1-benzothiophene-2-carboxylic acid
Description:	3-Chlorobenzothiophene-2-carboxylic Acid (CAS# 21211-22-3) is a useful research chemical.
Molecular Weight:	212.65
Molecular Formula:	C9H5ClO2S
Canonical SMILES:	C1=CC=C2C(=C1)C(=C(S2)C(=O)O)Cl
InChI:	InChI=1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
InChI Key:	HJTMIYKPPPYDRJ-UHFFFAOYSA-N
Boiling Point:	395.1 °C at 760 mmHg
Density:	1.546 g/cm³
MDL:	MFCD00014579
LogP:	3.25290

Publication Number	Title	Priority Date
CN-112574248-A	Preparation method of di- ((3-chlorobenzothiophene-2-ester group) hexafluorophenoxy) axial substituted silicon phthalocyanine	20201210
US-2020102303-A1	Monoacylglycerol Lipase Modulators	20180928
WO-2020065613-A1	Monoacylglycerol lipase modulators	20180928
TW-202028198-A	Monoacylglycerol lipase modulators	20180928
EP-3856178-A1	Monoacylglycerol lipase modulators	20180928

PMID	Publication Date	Title	Journal
19500978	20090801	Potent agonists of the Hedgehog signaling pathway	Bioorganic & medicinal chemistry letters

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GHS Hazard Statement:	H302 (86.67%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	222
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	211.9698783
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	211.9698783
Rotatable Bond Count:	1
Topological Polar Surface Area:	65.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.4