AG00ECAH

58249-61-9 | 6-Cyanobenzothiazole

AG00ECAH

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CAS Number	58249-61-9
Catalog Number	AG00ECAH(AGN-PC-0N7FLO)
Chemical Name	6-Cyanobenzothiazole
IUPAC Name	1,3-benzothiazole-6-carbonitrile
InChI	InChI=1S/C8H4N2S/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H
InChI Key	WYRRTJKOMZONQO-UHFFFAOYSA-N
MDL Number	MFCD06659656
Molecular Formula	C8H4N2S
Molecular Weight	160.1958
SMILES	N#CC1=CC2=C(N=CS2)C=C1
Synonyms	6-Cyanobenzothiazole, 58249-61-9, 1,3-benzothiazole-6-carbonitrile, benzo[d]thiazole-6-carbonitrile, Benzothiazole-6-carbonitrile, 6-BENZOTHIAZOLECARBONITRILE, MFCD06659656, 6-BENZO[D]THIAZOLECARBONITRILE, 6-cyanobenzothiazol, 6-cyanobenzthiazole, SCHEMBL1799071, CTK5A8062, DTXSID30442358, WYRRTJKOMZONQO-UHFFFAOYSA-N, KS-000025AJ, ANW-50689, ZINC35635926, AKOS006282132, AB26026, DS-0668, FS-2929, MCULE-3738660739, RP22354, AJ-91976, AK-28707, BR-28707, EN000395, AB0025647, AB1007882, DB-072453, ST2412370, TR-020259, 4CH-006790, FT-0758592, W7141, VU0549436-1, S-6953, J-518671, F9995-1163, C8H4N2S, 6-Benzothiazolecarbonitrile (6CI,9CI), CID10607144, 19759-66-1,

Complexity	196
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	160.01g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	160.194g/mol
Monoisotopic Mass	160.01g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	64.9A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H302+H312-H315-H319-H331-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338-P311
UN Code	UN 3439

Certificate of Analysis

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