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

• ChemBase ID: 140648
• Molecular Formular: C7H11BrN2
• Molecular Mass: 203.07964
• Monoisotopic Mass: 202.01056036
• SMILES: C[n+]1ccn(c1)CC=C.[Br-]
• Canonical SMILES: C=CCn1cc[n+](c1)C.[Br-]
• InChI: InChI=1S/C7H11N2.BrH/c1-3-4-9-6-5-8(2)7-9;/h3,5-7H,1,4H2,2H3;1H/q+1;/p-1
• InChIKey: KLFDZFIZKMEUGI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(prop-2-en-1-yl)-1H-imidazol-3-ium bromide
• IUPAC Traditional name: 1-methyl-3-(prop-2-en-1-yl)imidazol-1-ium bromide
• Synonyms: 1-Allyl-3-methylimidazolium bromide; 1-烯丙基-3-甲基咪唑溴盐

Database IDs

• CAS Number: 31410-07-8
• MDL Number: MFCD08277003
• PubChem SID: 162234889; 24865880
• PubChem CID: 11229454

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

• Refractive Index: n20/D 1.578

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%
• Impurities: ≤1.0% water
• Empirical Formula (Hill Notation): C7H11BrN2

DETAILS

Sigma Aldrich - 41382

Packaging
5 g in poly bottle