2,4,6-trimethylpyridine; 4-methylbenzene-1-sulfonic acid

• ChemBase ID: 148714
• Molecular Formular: C15H19NO3S
• Molecular Mass: 293.38126
• Monoisotopic Mass: 293.10856447
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.Cc1cc(nc(c1)C)C
• Canonical SMILES: Cc1cc(C)nc(c1)C.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C8H11N.C7H8O3S/c1-6-4-7(2)9-8(3)5-6;1-6-2-4-7(5-3-6)11(8,9)10/h4-5H,1-3H3;2-5H,1H3,(H,8,9,10)
• InChIKey: VEXWNPGPVMYVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethylpyridine; 4-methylbenzene-1-sulfonic acid
• IUPAC Traditional name: 2,4,6-collidine; toluenesulfonic acid
• Synonyms: CTPS; p-Toluenesulfonic acid sym-Collidine salt; sym-Collidinium p-toluenesulfonate; 2,4,6-Trimethylpyridinium p-toluenesulfonate; 对甲苯磺酸 对称可力丁盐; 对称三甲基吡啶对甲苯磺酸盐; 2,4,6-三甲基吡啶 对甲苯磺酸盐

Database IDs

• CAS Number: 59229-09-3
• MDL Number: MFCD00012810
• PubChem SID: 24857088; 162242889
• PubChem CID: 10902457

CALCULATED PROPERTIES

• Acid pKa: -2.1372879
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7088225
• LogD (pH = 7.4): -0.7088248
• Log P: 1.6675739
• Molar Refractivity: 41.7217 cm^3
• Polarizability: 16.707253 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-130 °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): C15H19NO3S

DETAILS

Sigma Aldrich - 283150

Packaging
5 g in glass bottle