1-benzyl-1H-imidazole-5-carbaldehyde

• ChemBase ID: 17465
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c(cnc1)C=O)Cc1ccccc1
• Canonical SMILES: O=Cc1cncn1Cc1ccccc1
• InChI: InChI=1S/C11H10N2O/c14-8-11-6-12-9-13(11)7-10-4-2-1-3-5-10/h1-6,8-9H,7H2
• InChIKey: QONDAZCJAPQGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-1H-imidazole-5-carbaldehyde
• IUPAC Traditional name: 3-benzylimidazole-4-carbaldehyde
• Synonyms: 1-Benzyl-1H-imidazole-5-carboxaldehyde; 3-Benzyl-3H-imidazole-4-carbaldehyde; 1-benzylimidazole-5-carbaldehyde

Database IDs

• CAS Number: 85102-99-4
• MDL Number: MFCD02179539
• PubChem SID: 160980772
• PubChem CID: 2773239

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3105516
• LogD (pH = 7.4): 1.4333781
• Log P: 1.4354285
• Molar Refractivity: 54.9836 cm^3
• Polarizability: 20.395699 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 97%