AG019N9C

313346-23-5 | 5-(Chlorosulfonyl)-2,4-dimethylbenzoic acid

AG019N9C

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CAS Number	313346-23-5
Catalog Number	AG019N9C(AGN-PC-015WR3)
Chemical Name	5-(Chlorosulfonyl)-2,4-dimethylbenzoic acid
IUPAC Name	5-chlorosulfonyl-2,4-dimethylbenzoic acid
InChI	InChI=1S/C9H9ClO4S/c1-5-3-6(2)8(15(10,13)14)4-7(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChI Key	FFRJDYMIRFLOCU-UHFFFAOYSA-N
MDL Number	MFCD09049987
Molecular Formula	C9H9ClO4S
Molecular Weight	248.6834
SMILES	ClS(=O)(=O)C=1C(=CC(=C(C(=O)O)C1)C)C
Synonyms	5-(chlorosulfonyl)-2,4-dimethylbenzoic acid, 313346-23-5, AC1Q2HYK, SCHEMBL20140830, CTK7I6645, AKOS000133701, ZINC100520413, MCULE-5007870134, NE62632, EN300-39734,

Complexity	346
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	247.991g/mol
Formal Charge	0
Heavy Atom Count	15
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	248.677g/mol
Monoisotopic Mass	247.991g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	79.8A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	8
Hazard statements	H318
Packing Group	Ⅲ
Precautionary statements	P280-P305+P351+P338
UN Code	UN 3261

Certificate of Analysis

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