2-Chloro-thiophene-5-isocyanate - CAS 76537-13-8

Catalog:	BB069716
Product Name:	2-Chloro-thiophene-5-isocyanate
CAS:	76537-13-8
Synonyms:	2-chloro-5-isocyanatoThiophene; 2-Chloro-thiophene-5-isocyanate; 5-chloro-2-thienyl isocyanate; 2-chloro-5-thienylisocyanate

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	2-chloro-5-isocyanatothiophene
Description:	2-Chloro-thiophene-5-isocyanate is used in the preparation of P2Y12 inhibitors, used in the treatment of platelet aggression illnesses.
Molecular Weight:	159.59
Molecular Formula:	C5H2ClNOS
Canonical SMILES:	C1=C(SC(=C1)Cl)N=C=O
InChI:	InChI=1S/C5H2ClNOS/c6-4-1-2-5(9-4)7-3-8/h1-2H
InChI Key:	ACYONAAFLZGBSL-UHFFFAOYSA-N

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P333+P313, P342+P316, P362+P364, P403+P233, P405, and P501
Signal Word:	Danger

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.9545626
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	158.9545626
Rotatable Bond Count:	1
Topological Polar Surface Area:	57.7Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3.7