Methyl thiosalicylate - CAS 4892-02-8
Catalog: |
BB026615 |
Product Name: |
Methyl thiosalicylate |
CAS: |
4892-02-8 |
Synonyms: |
Benzoic acid, 2-mercapto-, methyl ester; Benzoic acid, o-mercapto-, methyl ester; 2-(Methoxycarbonyl)benzenethiol; 2-(Methoxycarbonyl)thiophenol; 2-Mercaptobenzoic acid methyl ester; Methyl 2-mercaptobenzoate; Methyl 2-thiosalicylate; Methyl o-mercaptobenzoate; NSC 30156; Thiosalicylic acid methyl ester |
IUPAC Name: | methyl 2-sulfanylbenzoate |
Molecular Weight: | 168.21 |
Molecular Formula: | C8H8O2S |
Canonical SMILES: | COC(=O)C1=CC=CC=C1S |
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 |
Boiling Point: | 115-119°C at 1-2 Torr |
Melting Point: | 164°C |
Density: | 1.202±0.06 g/cm3 |
MDL: | MFCD00060678 |
LogP: | 1.76190 |
GHS Hazard Statement: | H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
21129987 | 20110201 | '2+1' tricarbonyltechnetium(I)/tricarbonylrhenium(I) mixed-ligand complexes with methyl thiosalicylate and isocyanide ligands as potential precursors of radiopharmaceuticals | Applied radiation and isotopes : including data, instrumentation and methods for use in agriculture, industry and medicine |
21244751 | 20101001 | Luteolin and thiosalicylate inhibit HgCl(2) and thimerosal-induced VEGF release from human mast cells | International journal of immunopathology and pharmacology |
21587900 | 20100616 | Dimethyl 2,2'-[ethane-1,2-diylbis(sulfanedi-yl)]dibenzoate | Acta crystallographica. Section E, Structure reports online |
21578419 | 20091023 | Dimethyl 2,2'-[butane-1,4-diylbis(sul-fanediyl)]dibenzoate | Acta crystallographica. Section E, Structure reports online |
21200677 | 20071206 | 3,4-Dihydro-1,4-benzothia-zepin-5(2H)-one | Acta crystallographica. Section E, Structure reports online |
Complexity: | 147 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 168.02450067 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 168.02450067 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 27.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 1.9 |
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