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

• ChemBase ID: 144488
• Molecular Formular: C7H11ClN2
• Molecular Mass: 158.62864
• Monoisotopic Mass: 158.06107604
• SMILES: C[n+]1ccn(c1)CC=C.[Cl-]
• Canonical SMILES: C=CCn1cc[n+](c1)C.[Cl-]
• InChI: InChI=1S/C7H11N2.ClH/c1-3-4-9-6-5-8(2)7-9;/h3,5-7H,1,4H2,2H3;1H/q+1;/p-1
• InChIKey: QVRCRKLLQYOIKY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(prop-2-en-1-yl)-1H-imidazol-3-ium chloride
• IUPAC Traditional name: 1-methyl-3-(prop-2-en-1-yl)imidazol-1-ium chloride
• Synonyms: AMIM-Cl; 1-Allyl-3-methylimidazolium chloride; AMIMCl; 1-烯丙基-3-甲基咪唑氯盐; 1-烯丙基-3-氯化甲基咪唑

Database IDs

• CAS Number: 65039-10-3
• MDL Number: MFCD07784450
• PubChem SID: 24867523; 162238702
• PubChem CID: 11321106

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

Physical Property

• Melting Point: 49-51°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C7H11ClN2

DETAILS

Sigma Aldrich - 43961

Packaging
5, 50 g in glass bottle