methyl 4-sulfanylbenzoate

• ChemBase ID: 173968
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c1c(ccc(c1)C(=O)OC)S
• Canonical SMILES: COC(=O)c1ccc(cc1)S
• InChI: InChI=1S/C8H8O2S/c1-10-8(9)6-2-4-7(11)5-3-6/h2-5,11H,1H3
• InChIKey: BTZOMWXSWVOOHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-sulfanylbenzoate
• IUPAC Traditional name: methyl 4-sulfanylbenzoate
• Synonyms: 4-Mercapto-benzoic Acid Methyl Ester; 4-(Carbomethoxy)thiophenol; p-(Carbomethoxy)benzenethiol; NSC 41242; Methyl 4-Mercaptobenzoate; methyl 4-sulfanylbenzoate

Database IDs

• CAS Number: 6302-65-4
• MDL Number: MFCD01863423
• PubChem SID: 164229878
• PubChem CID: 237573

CALCULATED PROPERTIES

• Acid pKa: 5.780355
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.895289
• LogD (pH = 7.4): 0.84839237
• Log P: 2.06993
• Molar Refractivity: 46.0931 cm^3
• Polarizability: 17.788145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetate; Acetone; Chloroform; Dichloromethane; DMSO; Ethanol; Ethyl DMF; Methanol
• Apperance: Off-White to Pale Yellow Solid
• Melting Point: 53 - 55°C; 56-58°C
• Boiling Point: 110-113°C/0.5mm
• Hydrophobicity(logP): 2.759

Safety Information

• Storage Condition: Refrigerator, Under Inert Atmosphere
• Storage Warning: Store in Freezer, Sensitive to Oxidation

Product Information

• Purity: 95%

DETAILS

Toronto Research Chemicals - M320750

A useful synthetic intermediate.