AG0063ND

677304-78-8 | 5-Bromobenzo[d]isothiazole-3-carboxylic acid

AG0063ND

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CAS Number	677304-78-8
Catalog Number	AG0063ND(AGN-PC-01LQRN)
Chemical Name	5-Bromobenzo[d]isothiazole-3-carboxylic acid
IUPAC Name	5-bromo-1,2-benzothiazole-3-carboxylic acid
InChI	InChI=1S/C8H4BrNO2S/c9-4-1-2-6-5(3-4)7(8(11)12)10-13-6/h1-3H,(H,11,12)
InChI Key	LJSFFGFRQGXQEE-UHFFFAOYSA-N
MDL Number	MFCD08706004
Molecular Formula	C8H4BrNO2S
Molecular Weight	258.0919
SMILES	O=C(C1=NSC2=CC=C(Br)C=C12)O
Synonyms	677304-78-8, 5-Bromobenzo[d]isothiazole-3-carboxylic acid, 5-bromo-1,2-benzothiazole-3-carboxylic acid, 5-Bromo-benzo[d]isothiazole-3-carboxylic acid, 5-Bromo-1,2-benzisothiazole-3-carboxylic acid, 1,2-Benzisothiazole-3-carboxylic acid, 5-bromo-, SCHEMBL260474, CTK2F2503, DTXSID00590057, KS-00000PR2, 3152AJ, MFCD08706004, ZINC15041901, CB-2662, AJ-67129, AK-24155, AN-27569, DS-10741, FS001266, 5-Bromo-benzo[disothiazole-3-carboxylic acid, CS-0041377, Z-7420, 1,2-Benzisothiazole-3-carboxylicacid, 5-bromo-, 5-bromanyl-1,2-benzothiazole-3-carboxylic acid, 304B788, A835868, C8H4BrNO2S,

Complexity	226
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	256.915g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	258.089g/mol
Monoisotopic Mass	256.915g/mol
Rotatable Bond Count	1
Topological Polar Surface Area	78.4A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.9

GHS Hazard and Precautionary Statements

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

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