AG003F3H

3724-10-5 | 2-(Methylsulfanyl)benzoic acid

AG003F3H

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CAS Number	3724-10-5
Catalog Number	AG003F3H(AGN-PC-0JKEPM)
Chemical Name	2-(Methylsulfanyl)benzoic acid
IUPAC Name	2-methylsulfanylbenzoic acid
InChI	InChI=1S/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key	LWJQGKJCZOGGPJ-UHFFFAOYSA-N
MDL Number	MFCD00029934
Molecular Formula	C8H8O2S
Molecular Weight	168.2129
SMILES	O=C(O)C1=CC=CC=C1SC
Synonyms	2-(Methylthio)benzoic acid, 3724-10-5, Benzoic acid, 2-(methylthio)-, 2-(Methylsulfanyl)benzoic acid, o-(Methylthio)benzoic acid, BENZOIC ACID, o-(METHYLTHIO)-, 2-methylsulfanylbenzoic acid, 2-Methylmercaptobenzoic acid, 2-Carboxyphenyl methyl sulfide, 2-(methylmercapto)benzoic acid, NSC 218090, Acide methyl-S-2-benzoique, LWJQGKJCZOGGPJ-UHFFFAOYSA-N, Acide methyl-S-2-benzoique [French], NSC 104019, NSC 145347, NSC 151478, NSC 221934, BRN 0972385, carboxythioanisole, 2-methylthiobezoic acid, PubChem10324, Enamine_005727, 2-(Methylthio)benzoicAcid, ACMC-2097dy, AC1L2E8Y, AC1Q4GW5, AC1Q4H2L, SCHEMBL709788, CTK3I9798, DTXSID70190720, 2-(Methylsulfanyl)benzoic acid #, HMS1410E07, ZINC161220, 2-(Methylthio)benzoic acid, 97%, ALBB-023339, KS-000016EW, ANW-13844, BBL100116, FD7329, NSC104019, NSC145347, NSC151478, NSC218090, NSC221934, SBB071591, STL511346, AKOS000264449, CS-W017800, FS-1045, MCULE-9467769240, NSC-104019, NSC-145347, NSC-151478, NSC-218090, NSC-221934, RP02573, RTR-015148, TRA0075058, VZ34775, Benzoic acid, 2-(methylthio)- (9CI), IDI1_007962, NCGC00337580-01, LS-37982, DB-019521, TL8006802, TR-015148, FT-0608857, M1953, ST45026577, Y8901, EN300-17330, Z-0132, AB01328835-02, 4-10-00-00273 (Beilstein Handbook Reference), AA-516/30041011, W-204276, I01-10330, F2147-1697, InChI=1/C8H8O2S/c1-11-7-5-3-2-4-6(7)8(9)10/h2-5H,1H3,(H,9,10, 2-methylthiobenzoic acid, C8H8O2S, CID19498, MFCD00029934,

Complexity	147
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	1
Isotope Atom Count	0
Molecular Weight	168.21g/mol
Monoisotopic Mass	168.025g/mol
Rotatable Bond Count	2
Topological Polar Surface Area	62.6A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	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

Certificate of Analysis

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