1,4-dimethylpyridin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 158716
• Molecular Formular: C14H17NO3S
• Molecular Mass: 279.35468
• Monoisotopic Mass: 279.09291441
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].Cc1cc[n+](cc1)C
• Canonical SMILES: Cc1cc[n+](cc1)C.Cc1ccc(cc1)S(=O)(=O)[O-]
• InChI: InChI=1S/C7H10N.C7H8O3S/c1-7-3-5-8(2)6-4-7;1-6-2-4-7(5-3-6)11(8,9)10/h3-6H,1-2H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: DKEMQXFWHOQUEA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylpyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1,4-dimethylpyridin-1-ium tosylate
• Synonyms: 1,4-Dimethylpyridinium p-toluenesulfonate

Database IDs

• CAS Number: 78105-28-9
• MDL Number: MFCD00137110
• PubChem SID: 24873778; 162252852
• PubChem CID: 10989591

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

• Melting Point: 148-151 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: 98%
• Empirical Formula (Hill Notation): C14H17NO3S

DETAILS

Sigma Aldrich - 514888

Packaging
10 g in glass bottle