AG003I97

825-99-0 | 3-(Methylthio)benzoic acid

AG003I97

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CAS Number	825-99-0
Catalog Number	AG003I97(AGN-PC-0JNA4V)
Chemical Name	3-(Methylthio)benzoic acid
IUPAC Name	3-methylsulfanylbenzoic acid
InChI	InChI=1S/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)
InChI Key	PZGADOOBMVLBJE-UHFFFAOYSA-N
MDL Number	MFCD00156993
Molecular Formula	C8H8O2S
Molecular Weight	168.2129
NSC Number	2937
SMILES	O=C(O)C1=CC=CC(SC)=C1
Synonyms	3-(Methylthio)benzoic acid, 825-99-0, 3-(methylthio) benzoic acid, 3-(Methylsulfanyl)benzoic acid, Benzoic acid, 3-(methylthio)-, 3-methylsulfanylbenzoic acid, Benzoic acid, m-(methylthio)-, 3-(Methylthio)BenzoicAcid, 3-Mercaptobenzoic acid S-methyl ether, 3-Methylsulfanyl-benzoic acid, PZGADOOBMVLBJE-UHFFFAOYSA-N, MFCD00156993, 3-(Methylthio)Benzoic Acid 97%, 3-Carboxythioanisole, PubChem10679, ACMC-209ppj, AC1L58MT, CHEMBL69340, SCHEMBL659462, Benzoic acid,3-(methylthio)-, 3-(Methylsulphanyl)benzoic acid, CTK5E9866, PZGADOOBMVLBJE-UHFFFAOYSA-, DTXSID60277574, NSC2937, 3-(Methylsulfanyl)benzoic acid #, 3-(Methylthio)benzoic acid, 97%, 3-(Methylthio)benzoic acid, 98%, ACT11400, KS-000016WQ, NSC-2937, ZINC1641231, ANW-37589, FD7334, KM2126, SBB058990, AKOS005208556, MCULE-2278487106, PS-6186, AC-16447, AK307675, AN-47717, I247, SC-43667, SY115628, DB-021727, DB-031919, TL8006796, TR-025814, FT-0649517, FT-0659385, M1853, ST50826957, MFCD00156993 (97%), 825M990, I01-0614, J-510899, W-203877, I01-18310, F2182-0138, Z2238934618, InChI=1/C8H8O2S/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10), 3- benzoicacid, 3-methylthiobenzoic acid, C8H8O2S, CID220329, 2-Methyl-1,3-dioxolane-2-ethanamine, 875-99-0,

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	2.7

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H315-H319
Packing Group
Precautionary statements	P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
UN Code

Certificate of Analysis

Lot Number