AG003I9C

18698-73-2 | 2-(3-(Methylthio)phenyl)acetic acid

AG003I9C

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CAS Number	18698-73-2
Catalog Number	AG003I9C(AGN-PC-0KK8JC)
Chemical Name	2-(3-(Methylthio)phenyl)acetic acid
IUPAC Name	2-(3-methylsulfanylphenyl)acetic acid
InChI	InChI=1S/C9H10O2S/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChI Key	AKYCOAMUNLESIH-UHFFFAOYSA-N
MDL Number	MFCD03701554
Molecular Formula	C9H10O2S
Molecular Weight	182.2395
SMILES	O=C(O)CC1=CC=CC(SC)=C1
Synonyms	18698-73-2, 2-(3-(Methylthio)phenyl)acetic acid, 3-(Methylthio)phenylacetic acid, 3-(Methylthio)phenyl acetic acid, Benzeneacetic acid, 3-(methylthio)-, MFCD03701554, ACMC-20anie, 2-(3-methylsulfanylphenyl)acetic Acid, AC1MC7CN, 3-(Carboxymethyl)thioanisole, 3-methylthiophenylacetic acid, SCHEMBL46642, 3-Methylthiobenzeneacetic acid, CTK4D9382, DTXSID50372082, AKYCOAMUNLESIH-UHFFFAOYSA-N, 3-(Methylmercapto)phenylacetic acid, Benzeneacetic acid,3-(methylthio)-, ZINC2509883, 3-(Methylsulphanyl)phenylacetic acid, [3-(methylsulfanyl)phenyl]acetic acid, MCULE-3738724282, TRA0029775, KS-0000197Q, 2-[3-(methylsulfanyl)phenyl]acetic acid, SC-43666, TC-170141, FT-0705406, J-012022, I14-107299, CID2737461,

Complexity	159
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	182.04g/mol
Formal Charge	0
Heavy Atom Count	12
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	182.237g/mol
Monoisotopic Mass	182.04g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	62.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.2

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P301+P312-P302+P352-P304+P340-P305+P351+P338
UN Code

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