AG003597

4892-02-8 | Methyl thiosalicylate

AG003597

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CAS Number	4892-02-8
Catalog Number	AG003597(AGN-PC-008TPI)
Chemical Name	Methyl thiosalicylate
IUPAC Name	methyl 2-sulfanylbenzoate
InChI	InChI=1S/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H3
InChI Key	BAQGCWNPCFABAY-UHFFFAOYSA-N
MDL Number	MFCD00060678
Molecular Formula	C8H8O2S
Molecular Weight	168.2129
NSC Number	30156
SMILES	C(C=1C(S)=CC=CC1)(=O)OC
Synonyms	Methyl thiosalicylate, Methyl 2-mercaptobenzoate, 4892-02-8, Methyl 2-sulfanylbenzoate, Methyl o-mercaptobenzoate, USAF MA-15, Benzoic acid, 2-mercapto-, methyl ester, methyl-2-mercaptobenzoate, Methyl-o-mercaptobenzoate, BENZOIC ACID, o-MERCAPTO-, METHYL ESTER, Methyl thiosalicylate, 97%, 2-(Methoxycarbonyl)thiophenol, BAQGCWNPCFABAY-UHFFFAOYSA-N, 2-Mercaptobenzoic Acid Methyl Ester, NSC 30156, BRN 0956859, AI3-26181, PubChem10565, 2-carbomethoxythiophenol, Methyl ar-thiosalicylate, 2-carbmethoxy thiophenol, AC1L2HFU, methyl 2-mercapto-benzoate, WLN: 1SVR, AC1Q42TO, Methyl 2-sulfanylbenzoate #, 2-Mercaptobenzoic acid methyl, SCHEMBL212175, Thiosalicylic Acid Methyl Ester, CTK6J0761, ZINC389704, 2-Mercapto- benzoicacid-methylester, KS-000001SH, NSC30156, 2-mercapto-benzoic acid methyl ester, NSC-30156, AKOS009166691, CS-W017801, DS-3262, MCULE-3525606250, AK554462, AN-19087, I465, LS-37791, SC-52976, FT-0671950, M1881, ST50824936, EN300-29831, C-5030, 4-10-00-00280 (Beilstein Handbook Reference), I09-1469, InChI=1/C8H8O2S/c1-10-8(9)6-4-2-3-5-7(6)11/h2-5,11H,1H, methylthiosalicylate, Ethyl thiosalicylate, trans-Decahydroisoquinoline, Benzoic acid, methyl ester, C8H8O2S, MFCD00060678, 1,1-Dichlorodimethyl ether, 97%, CID21009, Methyl thiosalicylate, 97% - 5G 5g,

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	27.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	1.9

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302-H312-H315-H319-H332-H335
Packing Group
Precautionary statements	P261-P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number