methyl 2-(methylsulfanyl)benzoate

• ChemBase ID: 82746
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: O=C(c1ccccc1SC)OC
• Canonical SMILES: COC(=O)c1ccccc1SC
• InChI: InChI=1S/C9H10O2S/c1-11-9(10)7-5-3-4-6-8(7)12-2/h3-6H,1-2H3
• InChIKey: CPQDZXPLQXZJGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(methylsulfanyl)benzoate
• IUPAC Traditional name: methyl 2-(methylsulfanyl)benzoate
• Synonyms: 2-(Methylthio)benzoic acid methyl ester; Methyl 2-(methylmercapto)benzoate; Methyl 2-(methylthio)benzoate; methyl 2-(methylsulfanyl)benzoate; Methyl 2-(methylthio)benzoate; 2-(甲基硫代)苯甲酸甲酯

Database IDs

• CAS Number: 3704-28-7
• EC Number: 000-000-0
• MDL Number: MFCD00068039
• Beilstein Number: 2084294
• PubChem SID: 162069865
• PubChem CID: 279586

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.60494
• LogD (pH = 7.4): 2.60494
• Log P: 2.60494
• Molar Refractivity: 50.8422 cm^3
• Polarizability: 19.634954 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66°C; 66 - 68°C; 66-68°C
• Hydrophobicity(logP): 2.772

Safety Information

• Storage Warning: Irritant/Keep Cold
• TSCA Listed: 否

Product Information

• Purity: 95%; 98%