sodium 4-methylbenzene-1-sulfinate hydrate

• ChemBase ID: 147177
• Molecular Formular: C7H9NaO3S
• Molecular Mass: 196.19933
• Monoisotopic Mass: 196.01700943
• SMILES: Cc1ccc(cc1)S(=O)[O-].O.[Na+]
• Canonical SMILES: Cc1ccc(cc1)S(=O)[O-].O.[Na+]
• InChI: InChI=1S/C7H8O2S.Na.H2O/c1-6-2-4-7(5-3-6)10(8)9;;/h2-5H,1H3,(H,8,9);;1H2/q;+1;/p-1
• InChIKey: WUHWAOGAJFMIFU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 207801-20-5
• EC Number: 212-538-5
• MDL Number: MFCD00149640
• Beilstein Number: 5682448
• PubChem SID: 24900150; 162241368
• PubChem CID: 23682957

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.)

Safety Information

• RTECS: XT4725000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H319
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: 4-CH3C6H4SO2Na · xH2O

DETAILS

Sigma Aldrich - T35807

Packaging
100, 500 g in poly bottle
5 g in glass bottle