1-(prop-2-en-1-yl)-1H-imidazole

• ChemBase ID: 122906
• Molecular Formular: C6H8N2
• Molecular Mass: 108.14112
• Monoisotopic Mass: 108.06874827
• SMILES: n1cn(cc1)CC=C
• Canonical SMILES: C=CCn1cncc1
• InChI: InChI=1S/C6H8N2/c1-2-4-8-5-3-7-6-8/h2-3,5-6H,1,4H2
• InChIKey: XLXCHZCQTCBUOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-en-1-yl)-1H-imidazole
• IUPAC Traditional name: 1-(prop-2-en-1-yl)imidazole
• Synonyms: 1-Allylimidazole; 1-allyl-1H-imidazole; 1-allylimidazole; 1-(prop-2-en-1-yl)-1H-imidazole; 1-烯丙基咪唑

Database IDs

• CAS Number: 31410-01-2
• EC Number: 250-618-1
• MDL Number: MFCD00037894
• Beilstein Number: 605953
• PubChem SID: 162217259
• PubChem CID: 35794

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.28095973
• LogD (pH = 7.4): 0.7455421
• Log P: 0.8097017
• Molar Refractivity: 33.0722 cm^3
• Polarizability: 12.425184 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 49°C
• Boiling Point: 212-213°C
• Flash Point: 101°C(213°F)
• Density: 1.003
• Refractive Index: 1.5050
• Hydrophobicity(logP): 0.761

Safety Information

• European Hazard Symbols: Corrosive (C); X
• UN Number: UN3267
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS06
• GHS Hazard statements: H301-H314-H318
• GHS Precautionary statements: P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 95%; 98%; 99%