sodium 4-methylbenzene-1-sulfonate

• ChemBase ID: 148106
• Molecular Formular: C7H7NaO3S
• Molecular Mass: 194.18345
• Monoisotopic Mass: 194.00135937
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].[Na+]
• InChI: InChI=1S/C7H8O3S.Na/c1-6-2-4-7(5-3-6)11(8,9)10;/h2-5H,1H3,(H,8,9,10);/q;+1/p-1
• InChIKey: KVCGISUBCHHTDD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: sodium tosylate
• Synonyms: p-Toluenesulfonic acid sodium salt; Sodium p-toluenesulfonate; 4-甲苯磺酸 钠盐; 对甲苯磺酸钠

Database IDs

• CAS Number: 657-84-1
• EC Number: 211-522-5
• MDL Number: MFCD00064388
• Beilstein Number: 3637479
• PubChem SID: 162242283; 24849234
• PubChem CID: 3720192

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 40.6 cm^3
• Polarizability: 16.615282 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 500 °C; 932 °F

Safety Information

• RTECS: XT7350000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 1
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 95%
• Linear Formula: CH3C6H4SO3Na

DETAILS

Sigma Aldrich - 152536

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