2-methanesulfinylphenol

• ChemBase ID: 40949
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: c1(S(=O)C)c(O)cccc1
• Canonical SMILES: CS(=O)c1ccccc1O
• InChI: InChI=1S/C7H8O2S/c1-10(9)7-5-3-2-4-6(7)8/h2-5,8H,1H3
• InChIKey: VMTHIQRJDDCEQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfinylphenol
• IUPAC Traditional name: 2-methanesulfinylphenol
• Synonyms: 2-(Methylsulfinyl)benzenol; 2-(Methylsulphinyl)phenol; 2-Hydroxyphenyl methyl sulphoxide 98%; 2-(Methylsulfinyl)phenol

Database IDs

• CAS Number: 1074-02-8
• MDL Number: MFCD00127350
• PubChem SID: 162045712
• PubChem CID: 588090

CALCULATED PROPERTIES

• Acid pKa: 7.2818003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0460268
• LogD (pH = 7.4): 0.6929624
• Log P: 1.0530951
• Molar Refractivity: 42.4005 cm^3
• Polarizability: 16.373907 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-122°C; 126 - 128 °C; 126-128°C

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%