2-Methyl-3-(methylsulfonyl)benzoic Acid - CAS 1186663-49-9

Catalog:	BB004215
Product Name:	2-Methyl-3-(methylsulfonyl)benzoic Acid
CAS:	1186663-49-9
Synonyms:	2-methyl-3-methylsulfonylbenzoic acid; 2-methyl-3-methylsulfonylbenzoic acid

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Computed Properties

IUPAC Name:	2-methyl-3-methylsulfonylbenzoic acid
Description:	2-Methyl-3-(methylsulfonyl)benzoic Acid (CAS# 1186663-49-9) is used as a reactant in the preparation of N-tetrazolyl and N-triazolyl arylcarboxamides as herbicides.
Molecular Weight:	214.24
Molecular Formula:	C9H10O4S
Canonical SMILES:	CC1=C(C=CC=C1S(=O)(=O)C)C(=O)O
InChI:	InChI=1S/C9H10O4S/c1-6-7(9(10)11)4-3-5-8(6)14(2,12)13/h3-5H,1-2H3,(H,10,11)
InChI Key:	WMALKKDIJHZYRM-UHFFFAOYSA-N
Storage:	Sealed in dry, 2-8 °C
LogP:	2.17750

Publication Number	Title	Priority Date
AU-2011298424-A1	N-(Tetrazol-5-yl)- and N-(Triazol-5-yl)arylcarboxamides and use thereof as herbicides	20100901
AU-2011298424-B2	N-(Tetrazol-5-yl)- and N-(Triazol-5-yl)arylcarboxamides and use thereof as herbicides	20100901
BR-112013005070-B1	N- (TETRAZOL-5-IL) - AND N- (TRIAZOL-5-IL) ARYLARBOXAMIDES COMPOSITIONS, HERBICIDE COMPOSITION, ITS USES AS HERBICIDES AND METHOD TO CONTROL UNDESIRED PLANTS	20100901
CA-2809487-A1	N-(tetrazol-5-yl)- and n-(triazol-5-yl)arylcarboxamides and use thereof as herbicides	20100901
CA-2809487-C	N-(tetrazol-5-yl)- and n-(triazol-5-yl)arylcarboxamides and use thereof as herbicides	20100901

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Complexity:	314
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	214.02997997
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	214.02997997
Rotatable Bond Count:	2
Topological Polar Surface Area:	79.8
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.1