3-methyl-1-(prop-2-en-1-yl)-1H-imidazol-3-ium iodide

• ChemBase ID: 143117
• Molecular Formular: C7H11IN2
• Molecular Mass: 250.08011
• Monoisotopic Mass: 249.99669636
• SMILES: C[n+]1ccn(c1)CC=C.[I-]
• Canonical SMILES: C=CCn1cc[n+](c1)C.[I-]
• InChI: InChI=1S/C7H11N2.HI/c1-3-4-9-6-5-8(2)7-9;/h3,5-7H,1,4H2,2H3;1H/q+1;/p-1
• InChIKey: IPVXEUXSWNLULC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(prop-2-en-1-yl)-1H-imidazol-3-ium iodide
• IUPAC Traditional name: 1-methyl-3-(prop-2-en-1-yl)imidazol-1-ium iodide
• Synonyms: 1-Allyl-3-methylimidazolium iodide

Database IDs

• CAS Number: 65039-07-8
• MDL Number: MFCD18251336
• Beilstein Number: 9511928
• PubChem SID: 162237339
• PubChem CID: 12392665

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -2.7386267
• LogD (pH = 7.4): -2.7386267
• Log P: -2.7386267
• Molar Refractivity: 38.0154 cm^3
• Polarizability: 14.44177 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: ≥98.0% (HPLC); 98%
• Impurities: <1.0% water
• Empirical Formula (Hill Notation): C7H11IN2

DETAILS

Sigma Aldrich - 727717

Packaging
5, 50 g in glass bottle