AG0038Z2

106904-09-0 | 2-chloro-3-methyl-4-(methylsulfonyl)benzoic acid

AG0038Z2

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CAS Number	106904-09-0
Catalog Number	AG0038Z2(AGN-PC-000UDI)
Chemical Name	2-chloro-3-methyl-4-(methylsulfonyl)benzoic acid
EC Number	600-786-0
IUPAC Name	2-chloro-3-methyl-4-methylsulfonylbenzoic acid
InChI	InChI=1S/C9H9ClO4S/c1-5-7(15(2,13)14)4-3-6(8(5)10)9(11)12/h3-4H,1-2H3,(H,11,12)
InChI Key	RRFGGUXLGOVPOP-UHFFFAOYSA-N
MDL Number	MFCD28291815
Molecular Formula	C9H9ClO4S
Molecular Weight	248.6834
SMILES	ClC1=C(C(=O)O)C=CC(=C1C)S(=O)(=O)C
Synonyms	106904-09-0, 2-Chloro-3-methyl-4-(methylsulfonyl)benzoic acid, Benzoic acid, 2-chloro-3-methyl-4-(methylsulfonyl)-, 2-chloro-3-methyl-4-methylsulfonylbenzoic acid, ACMC-20maqm, SCHEMBL4032987, CTK0D6660, DTXSID70558068, RRFGGUXLGOVPOP-UHFFFAOYSA-N, KS-00000YT2, MFCD28291815, ZINC34258102, AKOS024438283, AK203321, AS-33370, 2-Chloro-4-(methanesulfonyl)-3-methylbenzoic acid, EC 600-786-0, 2-chloro-3-methyl-4-(methylsulfonyl) benzoic acid,

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	1.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P280-P301+P312-P302+P352-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number