2-benzyl-1H-imidazole

• ChemBase ID: 292046
• Molecular Formular: C10H10N2
• Molecular Mass: 158.1998
• Monoisotopic Mass: 158.08439833
• SMILES: C(c1ncc[nH]1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1ncc[nH]1
• InChI: InChI=1S/C10H10N2/c1-2-4-9(5-3-1)8-10-11-6-7-12-10/h1-7H,8H2,(H,11,12)
• InChIKey: NAPDOWNULRULLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-1H-imidazole
• IUPAC Traditional name: 2-benzyl-1H-imidazole
• Synonyms: 2-Benzyl-1H-imidazole

Database IDs

• CAS Number: 14700-62-0
• MDL Number: MFCD20488764
• PubChem SID: 180677577
• PubChem CID: 240539

CALCULATED PROPERTIES

• Acid pKa: 13.440222
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8492719
• LogD (pH = 7.4): 1.6654688
• Log P: 1.8121804
• Molar Refractivity: 48.1754 cm^3
• Polarizability: 18.513992 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%