sodium benzenesulfinate

• ChemBase ID: 8570
• Molecular Formular: C6H5NaO2S
• Molecular Mass: 164.15747
• Monoisotopic Mass: 163.99079468
• SMILES: O=S([O-])c1ccccc1.[Na+]
• Canonical SMILES: [O-]S(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C6H6O2S.Na/c7-9(8)6-4-2-1-3-5-6;/h1-5H,(H,7,8);/q;+1/p-1
• InChIKey: CHLCPTJLUJHDBO-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium benzenesulfinate
• IUPAC Traditional name: sodium benzenesulfinate
• Synonyms: Sodium benzenesulphinate; Sodium benzenesulfinate; Benzenesulfinic acid sodium salt; Benzenesulfinic acid sodium salt; Sodium benzenesulfinate; Benzenesulfinic acid, sodium salt; 苯亚磺酸钠; 苯亚磺酸 钠盐; 苯亚磺酸 钠盐; 苯亚磺酸钠; 苯亚磺酸钠盐

Database IDs

• CAS Number: 873-55-2
• EC Number: 212-842-8
• MDL Number: MFCD00013135
• Beilstein Number: 3598405
• PubChem SID: 160971877; 24847576; 24847699
• PubChem CID: 2723840

CALCULATED PROPERTIES

• Acid pKa: 1.3594614
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.432648
• LogD (pH = 7.4): -1.4399347
• Log P: 0.9363703
• Molar Refractivity: 36.0824 cm^3
• Polarizability: 14.278917 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; >300°C

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• RTECS: DA9135000
• German water hazard class: 1
• TSCA Listed: true; 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0% (HPLC); 98%
• Grade: purum
• Impurities: ≤2% water
• Linear Formula: C6H5SO2Na

DETAILS

Sigma Aldrich - 123579

Application
Substrate used for the synthesis of aryl sulfones via copper-catalyzed cross-coupling with boronic acids1 and vinyl sulfones via reaction with vicinal dibromides.2
Packaging
25, 100, 500 g in poly bottle