sodium benzenesulfonate

• ChemBase ID: 77553
• Molecular Formular: C6H5NaO3S
• Molecular Mass: 180.15687
• Monoisotopic Mass: 179.9857093
• SMILES: S(=O)(=O)(c1ccccc1)[O-].[Na+]
• Canonical SMILES: [O-]S(=O)(=O)c1ccccc1.[Na+]
• InChI: InChI=1S/C6H6O3S.Na/c7-10(8,9)6-4-2-1-3-5-6;/h1-5H,(H,7,8,9);/q;+1/p-1
• InChIKey: MZSDGDXXBZSFTG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium benzenesulfonate
• IUPAC Traditional name: sodium benzenesulfonate
• Synonyms: Sodium benzenesulphonate; Benzenesulfonic acid sodium salt; Sodium benzenesulfonate; Sodium benzenesulfonate; Benzenesulfonic acid sodium salt; 苯磺酸 钠盐; 苯磺酸钠; 苯磺酸钠, 98%, 大约含有2%的水

Database IDs

• CAS Number: 515-42-4
• EC Number: 208-198-2
• MDL Number: MFCD00065179
• Beilstein Number: 3918459
• PubChem SID: 162042425; 24848813; 24847750; 24847742
• PubChem CID: 517327

CALCULATED PROPERTIES

• Acid pKa: -2.3604202
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2222449
• LogD (pH = 7.4): -1.2222463
• Log P: 1.1541525
• Molar Refractivity: 35.5588 cm^3
• Polarizability: 14.861816 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C
• Density: 1.124; 1.124 g/mL at 25 °C(lit.)

Safety Information

• Storage Warning: Hygroscopic; Irritant
• RTECS: DB7350000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (T); ≥99.0% (T); 97%; 98%, water ca 2%
• Grade: puriss.; purum
• Impurities: ≤1% water; ≤7% water
• Quality: recryst.
• Linear Formula: C6H5SO3Na

DETAILS

Sigma Aldrich - 147281

Packaging
25 g in glass bottle