1,4-dimethylpyridin-1-ium iodide

• ChemBase ID: 158657
• Molecular Formular: C7H10IN
• Molecular Mass: 235.06547
• Monoisotopic Mass: 234.98579733
• SMILES: Cc1cc[n+](cc1)C.[I-]
• Canonical SMILES: Cc1cc[n+](cc1)C.[I-]
• InChI: InChI=1S/C7H10N.HI/c1-7-3-5-8(2)6-4-7;/h3-6H,1-2H3;1H/q+1;/p-1
• InChIKey: YOBTXORLVXZWSR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethylpyridin-1-ium iodide
• IUPAC Traditional name: 1,4-dimethylpyridin-1-ium iodide
• Synonyms: 1,4-Dimethylpyridinium iodide

Database IDs

• CAS Number: 2301-80-6
• MDL Number: MFCD00031899
• PubChem SID: 24863443; 162252793
• PubChem CID: 200603

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.6743736
• LogD (pH = 7.4): -2.6743736
• Log P: -2.6743736
• Molar Refractivity: 35.0977 cm^3
• Polarizability: 13.221994 Å^3
• Polar Surface Area: 3.88 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154 °C(lit.)

Safety Information

• RTECS: TJ7710000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 99%
• Empirical Formula (Hill Notation): C7H10IN

DETAILS

Sigma Aldrich - 376434

Packaging
25 g in glass bottle