1,2-dimethylpyridin-1-ium iodide

• ChemBase ID: 134858
• Molecular Formular: C7H10IN
• Molecular Mass: 235.06547
• Monoisotopic Mass: 234.98579733
• SMILES: Cc1cccc[n+]1C.[I-]
• Canonical SMILES: Cc1cccc[n+]1C.[I-]
• InChI: InChI=1S/C7H10N.HI/c1-7-5-3-4-6-8(7)2;/h3-6H,1-2H3;1H/q+1;/p-1
• InChIKey: HNULCUYNXDDQCB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-dimethylpyridin-1-ium iodide
• IUPAC Traditional name: 1,2-dimethylpyridin-1-ium iodide
• Synonyms: 1,2-dimethylpyridin-1-ium iodide; 1,2-Dimethylpyridinium iodide; 碘化 1,2-二甲基吡啶鎓

Database IDs

• CAS Number: 872-73-1
• MDL Number: MFCD00031867
• PubChem SID: 162229134; 24882305
• PubChem CID: 70107

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -3.522274
• LogD (pH = 7.4): -3.522274
• Log P: -3.522274
• Molar Refractivity: 34.8975 cm^3
• Polarizability: 13.224685 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C; 230-234 °C(lit.)
• Hydrophobicity(logP): -4.7

Safety Information

• RTECS: TJ7700000
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C7H10IN