AG0076J4

39088-65-8 | 4-(sulfanylmethyl)benzoic acid

AG0076J4

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CAS Number	39088-65-8
Catalog Number	AG0076J4(AGN-PC-0JTBB0)
Chemical Name	4-(sulfanylmethyl)benzoic acid
EC Number	254-286-9
IUPAC Name	4-(sulfanylmethyl)benzoic acid
InChI	InChI=1S/C8H8O2S/c9-8(10)7-3-1-6(5-11)2-4-7/h1-4,11H,5H2,(H,9,10)
InChI Key	KCTZYAAHUYSVON-UHFFFAOYSA-N
MDL Number	MFCD00086386
Molecular Formula	C8H8O2S
Molecular Weight	168.2129
SMILES	O=C(O)C1=CC=C(CS)C=C1
Synonyms	4-(Mercaptomethyl)benzoic acid, 4-(Sulfanylmethyl)benzoic acid, 39088-65-8, 4-mercaptomethylbenzoic acid, KCTZYAAHUYSVON-UHFFFAOYSA-N, thio-p-toluic acid, EINECS 254-286-9, AC1LBM0I, AC1Q5TWP, AC1Q73AP, SCHEMBL315781, Benzoic acid, 4-mercaptomethyl-, CTK4I0912, DTXSID20192335, 4-(Sulfanylmethyl)benzoic acid #, HMS1783B06, Benzoic acid, 4-(mercaptomethyl)-, ZINC3888596, MFCD00086386, AKOS008968713, MCULE-1398849795, NE33163, BS-13387, 4-(mercaptomethyl)benzoic acid, AldrichCPR, FT-0705064, EN300-11629, Z57989315, C8-H8-O2-S, AR-1F7277, CID585039, 39479-30-6,

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	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	\N
Hazard statements	H302
Packing Group	\N
Precautionary statements	P280-P305+P351+P338
UN Code	\N

Certificate of Analysis

Lot Number