Benzothiazole-2-carbonyl chloride - CAS 67748-61-2

Catalog:	BB033387
Product Name:	Benzothiazole-2-carbonyl chloride
CAS:	67748-61-2
Synonyms:	1,3-benzothiazole-2-carbonyl chloride

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Computed Properties

IUPAC Name:	1,3-benzothiazole-2-carbonyl chloride
Description:	Benzothiazole-2-carbonyl chloride (CAS# 67748-61-2) is a useful research chemical.
Molecular Weight:	197.64
Molecular Formula:	C8H4ClNOS
Canonical SMILES:	C1=CC=C2C(=C1)N=C(S2)C(=O)Cl
InChI:	InChI=1S/C8H4ClNOS/c9-7(11)8-10-5-3-1-2-4-6(5)12-8/h1-4H
InChI Key:	AOIGQLLPWDXVGB-UHFFFAOYSA-N
Boiling Point:	328.4 °C at 760 mmHg
Melting Point:	150 °C (dec.)
Purity:	95 %
Density:	1.489 g/cm³
MDL:	MFCD03659697
LogP:	2.67530

Publication Number	Title	Priority Date
KR-20210036016-A	Block copolymer, preparing method thereof and asphalt composition comprising the same	20190925
CN-109608415-B	Thiazole methanamide compound and synthesis and application thereof	20190121
AU-2013225838-A1	Heterobicyclic compounds and their use as phosphodiesterase inhibitors	20120229
CA-2865980-A1	Heterobicyclic compounds	20120229
EP-2820014-A1	Heterobicyclic compounds and their use as phosphodiesterase inhibitors	20120229

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GHS Hazard Statement:	H312 (90.7%): Harmful in contact with skin [Warning Acute toxicity, dermal]
Precautionary Statement:	P260, P261, P264, P271, P280, P301+P330+P331, P302+P352, P303+P361+P353, P304+P312, P304+P340, P305+P351+P338, P310, P312, P321, P322, P337+P313, P363, P405, and P501
Signal Word:	Danger

Complexity:	200
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.9702126
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	196.9702126
Rotatable Bond Count:	1
Topological Polar Surface Area:	58.2 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.1