AG003LLY

39161-84-7 | 2-(4-Mercaptophenyl)acetic Acid

AG003LLY

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CAS Number	39161-84-7
Catalog Number	AG003LLY(AGN-PC-0KTL1L)
Chemical Name	2-(4-Mercaptophenyl)acetic Acid
IUPAC Name	2-(4-sulfanylphenyl)acetic acid
InChI	InChI=1S/C8H8O2S/c9-8(10)5-6-1-3-7(11)4-2-6/h1-4,11H,5H2,(H,9,10)
InChI Key	ORXSLDYRYTVAPC-UHFFFAOYSA-N
MDL Number	MFCD00797617
Molecular Formula	C8H8O2S
Molecular Weight	168.2129
SMILES	O=C(O)CC1=CC=C(S)C=C1
UNII	M977MK9GKO
Synonyms	(4-carboxymethyl)thiophenol, 4-mercaptobenzeneacetate, 4-mercaptobenzeneacetic acid, MPAA cpd, 4-Mercaptophenylacetic acid, 39161-84-7, 2-(4-mercaptophenyl)acetic acid, 2-(4-sulfanylphenyl)acetic Acid, Benzeneacetic acid, 4-mercapto-, MFCD00797617, UNII-M977MK9GKO, M977MK9GKO, (4-mercapto-phenyl)-acetic acid, ACMC-20amfq, AC1MPSPP, 4-Mercaptobenzeneacetate, p-Mercaptophenylacetic acid, (4-Carboxymethyl)thiophenol, 4-mercaptobenzeneacetic acid, 4-mercapto-phenylacetic acid, (4-mercaptophenyl)acetic acid, 4-mercapto-phenyl acetic acid, 4-mercapto-phenyl-acetic acid, SCHEMBL165930, Benzeneacetic acid,4-mercapto-, CHEMBL257258, CTK4I1010, DTXSID80392056, 4-Mercaptophenylacetic acid [MI], ORXSLDYRYTVAPC-UHFFFAOYSA-N, 2-(4-sulfanylphenyl)ethanoic acid, 4-Mercaptophenylacetic acid, 97%, KS-000018SW, ZINC2569536, 5630AH, (4-SULFANYLPHENYL)ACETIC ACID, AKOS015893989, CS-W001077, MCULE-8771795045, NE47664, TRA0037080, VZ29293, AS-35995, SC-13779, DB-049383, TC-168749, FT-0639531, EN300-82202, A824433, I04-8429, F0001-1105, C8H8O2S, 4-MERCAPTOPHENYLACETICACID, ACN-045599, CID3390511, 1105191-49-8,

Complexity	139
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	168.025g/mol
Formal Charge	0
Heavy Atom Count	11
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	2
Isotope Atom Count	0
Molecular Weight	168.21g/mol
Monoisotopic Mass	168.025g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	38.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	9
Hazard statements	H315-H318-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P305+P351+P338
UN Code	UN 3335

Certificate of Analysis

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