methyl 4-(methylsulfanyl)benzoate

• ChemBase ID: 84728
• Molecular Formular: C9H10O2S
• Molecular Mass: 182.2395
• Monoisotopic Mass: 182.04015056
• SMILES: O=C(c1ccc(cc1)SC)OC
• Canonical SMILES: COC(=O)c1ccc(cc1)SC
• InChI: InChI=1S/C9H10O2S/c1-11-9(10)7-3-5-8(12-2)6-4-7/h3-6H,1-2H3
• InChIKey: UQGNSVPCBCFZCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(methylsulfanyl)benzoate
• IUPAC Traditional name: methyl 4-(methylsulfanyl)benzoate
• Synonyms: Methyl p-(Methoxycarbonyl)phenyl Sulfide; 4-(Methylthio)benzoic Acid Methyl Ester; methyl 4-(methylthio)benzoate

Database IDs

• CAS Number: 3795-79-7
• MDL Number: MFCD01313010
• PubChem SID: 162071844
• PubChem CID: 123201

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: 19.630112 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; DMF; DMSO; Ethanol; Ethyl Acetate; Methanol
• Apperance: White Solid
• Melting Point: 79-81°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Store in Freezer, Sensitive to Oxidation

DETAILS

Toronto Research Chemicals - M323015

A useful synthetic intermediate.