[4-(methylsulfanyl)phenyl]methanol

• ChemBase ID: 146789
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: CSc1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)SC
• InChI: InChI=1S/C8H10OS/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
• InChIKey: MTXQKSQYMREAGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(methylsulfanyl)phenyl]methanol
• IUPAC Traditional name: [4-(methylsulfanyl)phenyl]methanol
• Synonyms: 4-(Methylthio)benzyl alcohol; 4-(Hydroxymethyl)thioanisole; 4-(Methylmercapto)benzyl alcohol; 4-(METHYLTHIO)BENZYL ALCOHOL; 4-(甲硫基)苄醇; 4-(甲基硫代)苄醇

Database IDs

• CAS Number: 3446-90-0
• MDL Number: MFCD00009706
• PubChem SID: 162240981; 24853829
• PubChem CID: 592968

CALCULATED PROPERTIES

• Acid pKa: 14.989072
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8341132
• LogD (pH = 7.4): 1.8341131
• Log P: 1.8341132
• Molar Refractivity: 45.6328 cm^3
• Polarizability: 17.671856 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-43 °C(lit.); 41-43°C
• Boiling Point: 108-109 °C/0.4 mmHg(lit.); 108-109°C/0.4mm
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3SC6H4CH2OH

DETAILS

Sigma Aldrich - 230685

Packaging
10, 50 g in glass bottle