AG00138C

13739-35-0 | Propanoic acid, 3-[(4-methylphenyl)thio]-

AG00138C

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CAS Number	13739-35-0
Catalog Number	AG00138C(AGN-PC-0JLUPF)
Chemical Name	Propanoic acid, 3-[(4-methylphenyl)thio]-
EC Number	237-311-8
IUPAC Name	3-(4-methylphenyl)sulfanylpropanoic acid
InChI	InChI=1S/C10H12O2S/c1-8-2-4-9(5-3-8)13-7-6-10(11)12/h2-5H,6-7H2,1H3,(H,11,12)
InChI Key	ZRYGVBRPRKRFHJ-UHFFFAOYSA-N
MDL Number	MFCD00094954
Molecular Formula	C10H12O2S
Molecular Weight	196.2661
NSC Number	64356
SMILES	CC1=CC=C(SCCC(O)=O)C=C1
Synonyms	13739-35-0, 3-[(4-methylphenyl)thio]propanoic acid, 3-[(4-Methylphenyl)thio]propionic acid, 3-(p-tolylthio)propanoic acid, 3-[(4-methylphenyl)sulfanyl]propanoic acid, Propanoic acid, 3-[(4-methylphenyl)thio]-, 3-((4-Methylphenyl)thio)propionic acid, 3-(p-Tolylthio)propionic acid, 3-p-tolylsulfanyl-propionic acid, NSC64356, EINECS 237-311-8, Enamine_001934, AC1Q5WGI, ACMC-1CB3K, AC1L35YR, AC1Q2N2D, NCIOpen2_000016, SCHEMBL909499, CTK8C5965, DTXSID20160170, ZRYGVBRPRKRFHJ-UHFFFAOYSA-N, HMS1399H20, ZINC161513, ALBB-019433, 4035AD, BBL002765, MFCD00094954, NSC-64356, SP4197, STK862638, 3-(4-methylphenylthio)propanoic acid, AKOS000114519, MCULE-1755571946, 3-(4-methylthiophenoxy)-propionic acid, 3-(4-methylphenyl)sulfanylpropanoic acid, AS-43454, AB0163975, TC-169879, FT-0694666, ST50411025, EN300-00047, 3-[(4-Methylphenyl)thio]propionic acid, 97%, L-5234, J-007016, F1900-0029, C10H12O2S, CID83694, AR-1F5133, C10-H12-O2-S, Propanoic acid, 3-((4-methylphenyl)thio)-, 13888-01-2,

Complexity	162
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	196.056g/mol
Formal Charge	0
Heavy Atom Count	13
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	196.264g/mol
Monoisotopic Mass	196.056g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	62.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H315-H318-H335
Packing Group	Ⅲ
Precautionary statements	P261-P280-P301+P310-P305+P351+P338
UN Code	UN 2811

Certificate of Analysis

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