methyl benzenesulfinate

• ChemBase ID: 147073
• Molecular Formular: C7H8O2S
• Molecular Mass: 156.20222
• Monoisotopic Mass: 156.0245005
• SMILES: COS(=O)c1ccccc1
• Canonical SMILES: COS(=O)c1ccccc1
• InChI: InChI=1S/C7H8O2S/c1-9-10(8)7-5-3-2-4-6-7/h2-6H,1H3
• InChIKey: PSNSVDSRLUYDKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl benzenesulfinate
• IUPAC Traditional name: methyl benzenesulfinate
• Synonyms: Methyl benzenesulfinate; Methyl benzenesulfinate; 苯亚硫酸甲酯

Database IDs

• CAS Number: 670-98-4
• MDL Number: MFCD00674051
• PubChem SID: 24869765; 162241265
• PubChem CID: 2759784

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.314331
• LogD (pH = 7.4): 1.314331
• Log P: 1.314331
• Molar Refractivity: 41.6864 cm^3
• Polarizability: 16.451155 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 79-83 °C/0.3 mmHg(lit.)
• Flash Point: 197 °F; 92 °C
• Density: 1.194 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.546(lit.)
• Absorption Wavelength: λmax 224 nm

Safety Information

• German water hazard class: 3

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5S(O)OCH3

DETAILS

Sigma Aldrich - 460893

Packaging
5, 25 mL in glass bottle