4-methanesulfonylphenol

• ChemBase ID: 10051
• Molecular Formular: C7H8O3S
• Molecular Mass: 172.20162
• Monoisotopic Mass: 172.01941512
• SMILES: S(=O)(=O)(C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C7H8O3S/c1-11(9,10)7-4-2-6(8)3-5-7/h2-5,8H,1H3
• InChIKey: KECCFSZFXLAGJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylphenol
• IUPAC Traditional name: 4-methanesulfonylphenol
• Synonyms: 4-Methylsulfonylphenol; 4-(Methylsulfonyl)phenol; 4-Hydroxyphenyl methyl sulfone; 4-(Methylsulfonyl)phenol; 4-(Methylsulphonyl)phenol; 4-methanesulfonylphenol; 4-甲基磺酰苯酚; 4-羟苯基甲基砜; 4-(甲磺酰基)苯酚

Database IDs

• CAS Number: 14763-60-1
• MDL Number: MFCD00047806
• Beilstein Number: 1866322
• PubChem SID: 160973358
• PubChem CID: 123350

CALCULATED PROPERTIES

• Acid pKa: 7.579301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.50641227
• LogD (pH = 7.4): 0.2915123
• Log P: 0.509989
• Molar Refractivity: 42.0425 cm^3
• Polarizability: 16.943888 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C; 82-86 °C; 90-95°C; 91-93°C
• Hydrophobicity(logP): 0.576

Safety Information

• Storage Warning: Irritant
• RTECS: SM1530000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36; 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H303; H319
• GHS Precautionary statements: P280G-P305+P351+P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.5% (HPLC); 95%; 97%; 98%
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C7H8O3S