AG00AP55

1527-12-4 | 2-(phenylthio)benzoic acid

AG00AP55

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CAS Number	1527-12-4
Catalog Number	AG00AP55(AGN-PC-0WBODK)
Chemical Name	2-(phenylthio)benzoic acid
EC Number	216-200-8
IUPAC Name	2-phenylsulfanylbenzoic acid
InChI	InChI=1S/C13H10O2S/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)
InChI Key	PMLBXJKQYSENQH-UHFFFAOYSA-N
MDL Number	MFCD01570453
Molecular Formula	C13H10O2S
Molecular Weight	230.2823
NSC Number	40917
SMILES	O=C(O)C1=CC=CC=C1SC2=CC=CC=C2
Synonyms	2-(Phenylthio)benzoic acid, 1527-12-4, 2-phenylsulfanylbenzoic acid, 2-Carboxydiphenyl sulfide, Benzoic acid, 2-(phenylthio)-, 2-(phenylsulfanyl)benzoic acid, BENZOIC ACID, o-(PHENYLTHIO)-, EINECS 216-200-8, NSC 40917, BRN 2105456, Benzoic acid, (phenylthio)-, Benzoic acid,2-(phenylthio)-, 136997-81-4, 2-(phenylthio)benzoicacid, NSC40917, ACMC-20ah7u, phenylsulfanylbenzoic acid, AC1L25EE, Oprea1_581939, 0-10-00-00126 (Beilstein Handbook Reference), 2-(Phenylthio)-benzoic Acid, 2-Phenylsulfanyl-benzoic acid, SCHEMBL231042, CHEMBL3277065, DTXSID9061754, CTK0F3682, PMLBXJKQYSENQH-UHFFFAOYSA-N, ACT08961, ZINC1672344, 7662AA, ANW-73240, MFCD01570453, NSC-40917, AKOS005067924, AS06682, MCULE-6634431383, AJ-29246, AS-38228, DA-18368, LS-38172, SC-25097, TC-161985, FT-0749396, EN300-91827, A-7229, A809346, Z57474093, 2-Phenylsulfanylbenzoic acid/2-(phenylthio)benzoic acid, 2- BENZOICACID, C13H10O2S, CID15210, C13-H10-O2-S, ACN-001759,

Complexity	236
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	230.04g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	230.281g/mol
Monoisotopic Mass	230.04g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	62.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	3.5

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H315-H319-H335
Packing Group
Precautionary statements	P261-P305+P351+P338
UN Code

Certificate of Analysis

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