AG00FASQ

68867-17-4 | Benzothiazole-5-carboxylic acid

AG00FASQ

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CAS Number	68867-17-4
Catalog Number	AG00FASQ(AGN-PC-0KK745)
Chemical Name	Benzothiazole-5-carboxylic acid
IUPAC Name	1,3-benzothiazole-5-carboxylic acid
InChI	InChI=1S/C8H5NO2S/c10-8(11)5-1-2-7-6(3-5)9-4-12-7/h1-4H,(H,10,11)
InChI Key	RBIZQDIIVYJNRS-UHFFFAOYSA-N
MDL Number	MFCD06796380
Molecular Formula	C8H5NO2S
Molecular Weight	179.1958
SMILES	C(=O)(O)c1cc2c(cc1)scn2
Synonyms	Benzothiazole-5-carboxylic acid, 68867-17-4, benzo[d]thiazole-5-carboxylic acid, 1,3-benzothiazole-5-carboxylic acid, 5-BENZOTHIAZOLECARBOXYLIC ACID, Benzothiazole-5-carboxylicacid, RBIZQDIIVYJNRS-UHFFFAOYSA-N, AK-28116, benzo[d]thiazole-5-carboxylicacid, PubChem10453, AC1MC3D1, 5-Benzothiazolecarboxylicacid, 5-Carboxy-1,3-benzothiazole, SCHEMBL261022, 1,3-Benzothiazole-5-carboxylic, benzothiazol-5-ylcarboxylic acid, CHEMBL3596391, CTK2F2544, DTXSID20370737, ACT03863, CS-D0851, ZINC3880848, ZX-AT001985, ZX-CM002405, ANW-49190, FCH932864, MFCD06796380, SBB053277, AKOS006337760, AB29416, CB-2287, FS-2678, MCULE-6679341920, OR23085, RP03155, AC-28406, AJ-46564, AN-38022, BR-28116, EN000647, SC-48827, SY027147, AB0026256, AX8102435, benzothiazole-5-carboxylic acid, AldrichCPR, DB-029472, ST2412643, TC-061468, 4CH-006546, A9143, AM20050491, FT-0647498, W7880, MFCD06796380 (95%), S-6917, 867B174, I01-7225, J-519735, F2191-0008, C8H5NO2S, CID2735460, 5-Benzothiazolecarboxylic acid (6CI,9CI),

Complexity	198
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	179.004g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	179.193g/mol
Monoisotopic Mass	179.004g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	78.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

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