3-(methylsulfanyl)phenol

• ChemBase ID: 42188
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: c1c(SC)cccc1O
• Canonical SMILES: CSc1cccc(c1)O
• InChI: InChI=1S/C7H8OS/c1-9-7-4-2-3-6(8)5-7/h2-5,8H,1H3
• InChIKey: LCNLSFRRONIQFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylsulfanyl)phenol
• IUPAC Traditional name: 3-(methylsulfanyl)phenol
• Synonyms: 3-(Methylsulfanyl)benzenol

Database IDs

• CAS Number: 3463-03-4
• MDL Number: MFCD11207488
• PubChem SID: 162046951
• PubChem CID: 9920407

CALCULATED PROPERTIES

• Acid pKa: 9.56719
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2978606
• LogD (pH = 7.4): 2.2949703
• Log P: 2.2978976
• Molar Refractivity: 40.7978 cm^3
• Polarizability: 15.818616 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105 - 108 °C @ 2mm Hg; 105-108°C/2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%