sodium 4-methylbenzene-1-sulfinate

• ChemBase ID: 73328
• Molecular Formular: C7H7NaO2S
• Molecular Mass: 178.18405
• Monoisotopic Mass: 178.00644475
• SMILES: S(=O)(c1ccc(cc1)C)[O-].[Na+]
• Canonical SMILES: Cc1ccc(cc1)S(=O)[O-].[Na+]
• InChI: InChI=1S/C7H8O2S.Na/c1-6-2-4-7(5-3-6)10(8)9;/h2-5H,1H3,(H,8,9);/q;+1/p-1
• InChIKey: KFZUDNZQQCWGKF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methylbenzene-1-sulfinate
• IUPAC Traditional name: sodium 4-methylbenzenesulfinate
• Synonyms: sodium 4-methylbenzenesulfinate; p-Toluenesulfinic acid sodium salt; Sodium p-toluenesulfinate; 4-Toluenesulphinic acid; sodium salt; Sodium toluene-4-sulphinate; 对甲苯亚磺酸 钠盐; 对甲苯亚磺酸钠

Database IDs

• CAS Number: 7257-26-3; 824-79-3
• EC Number: 212-538-5
• MDL Number: MFCD00013136
• Beilstein Number: 3574491
• PubChem SID: 24900340; 24868583; 24889255; 162038248
• PubChem CID: 2723791

CALCULATED PROPERTIES

• Acid pKa: 1.5468892
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9152954
• LogD (pH = 7.4): -0.9264628
• Log P: 1.4497917
• Molar Refractivity: 41.1236 cm^3
• Polarizability: 16.039062 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C
• Hydrophobicity(logP): 0.24

Safety Information

• Storage Warning: Irritant
• RTECS: XT4725000
• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (NT); 95%; 95+%
• Grade: purum
• Impurities: <5% water
• Linear Formula: 4-CH3C6H4SO2Na; 4-CH3-C6H4SO2Na

DETAILS

Sigma Aldrich - 455652

Packaging
25, 100 g in glass bottle