4-(methylsulfanyl)phenol

• ChemBase ID: 8638
• Molecular Formular: C7H8OS
• Molecular Mass: 140.20282
• Monoisotopic Mass: 140.02958588
• SMILES: S(C)c1ccc(cc1)O
• Canonical SMILES: CSc1ccc(cc1)O
• InChI: InChI=1S/C7H8OS/c1-9-7-4-2-6(8)3-5-7/h2-5,8H,1H3
• InChIKey: QASBCTGZKABPKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)phenol
• IUPAC Traditional name: 4-(methylthio)-phenol
• Synonyms: 4-(Methylthio)phenol; 4-(Methylmercapto)phenol; 4-(Methylmercapto)phenol; 4-Hydroxythioanisole; 4-(Methylsulphanyl)phenol; 4-(Methylmercapto)phenol; 4-(Methylthio)phenol; 4-甲硫基苯酚; 对羟基茴香硫醚; 4-(甲硫基)苯酚

Database IDs

• CAS Number: 1073-72-9
• EC Number: 214-031-4
• MDL Number: MFCD00002351
• PubChem SID: 160971945; 24879113
• PubChem CID: 14086

CALCULATED PROPERTIES

• Acid pKa: 9.417457
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2978454
• LogD (pH = 7.4): 2.2937703
• Log P: 2.2978976
• Molar Refractivity: 40.7978 cm^3
• Polarizability: 15.815988 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 84-86(lit.); 84-87°C; 85-87°C; 86°C
• Boiling Point: 153-156 °C/20 mmHg(lit.); 153-156°C/20mm; 153-156°C/20mm

Safety Information

• Storage Warning: Harmful/Irritant/Stench/Store under Argon; TOXIC, STENCH
• RTECS: SM1578500
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH3SC6H4OH

DETAILS

Sigma Aldrich - 550426

Packaging
25, 250 g in glass bottle