AG002YC1

2942-07-6 | Benzothiazole, 5-nitro-

AG002YC1

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CAS Number	2942-07-6
Catalog Number	AG002YC1(AGN-PC-0JQ8UZ)
Chemical Name	Benzothiazole, 5-nitro-
IUPAC Name	5-nitro-1,3-benzothiazole
InChI	InChI=1S/C7H4N2O2S/c10-9(11)5-1-2-7-6(3-5)8-4-12-7/h1-4H
InChI Key	AEUQLELVLDMMKB-UHFFFAOYSA-N
MDL Number	MFCD00085891
Molecular Formula	C7H4N2O2S
Molecular Weight	180.1839
NSC Number	507466
SMILES	O=[N+](C1=CC=C(SC=N2)C2=C1)[O-]
Synonyms	5-Nitrobenzothiazole, 2942-07-6, 5-nitrobenzo[d]thiazole, 5-Nitro-1,3-benzothiazole, 5-Nitro-benzothiazole, benzothiazole, 5-nitro-, AEUQLELVLDMMKB-UHFFFAOYSA-N, 942N076, NSC507466, PubChem21844, AC1L6VMT, 1,3-Benzothiazole, 5-Nitro, 5-Nitro-1,3-benzothiazole #, SCHEMBL1011755, CTK1A5504, DTXSID40325441, ZINC1603081, ANW-64141, SBB067663, AKOS006220663, AS-5527, CS-W008286, DS-0412, MCULE-7104113297, NSC-507466, KS-00000F81, AJ-28053, AK-24850, BR-24850, CJ-05703, CJ-25809, DB-029184, ST2412122, TR-012796, 4CH-006695, AM20050426, FT-0649760, W5193, S-4254, A819905, I14-4819, F9995-0185, InChI=1/C7H4N2O2S/c10-9(11)5-1-2-7-6(3-5)8-4-12-7/h1-4, C7H4N2O2S, CID350135, MFCD00014569, MFCD00085891, ACN-040457, Benzothiazole, 5-nitro- (6CI,7CI,8CI,9CI),

Complexity	194
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.999g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	180.181g/mol
Monoisotopic Mass	179.999g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	87A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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