1-benzyl-1H-imidazole-2-carbaldehyde

• ChemBase ID: 59490
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1(c(ncc1)C=O)Cc1ccccc1
• Canonical SMILES: O=Cc1nccn1Cc1ccccc1
• InChI: InChI=1S/C11H10N2O/c14-9-11-12-6-7-13(11)8-10-4-2-1-3-5-10/h1-7,9H,8H2
• InChIKey: AKFHFMMKMUJLBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 10045-65-5
• MDL Number: MFCD00088667
• PubChem SID: 162064253
• PubChem CID: 139082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.162054
• LogD (pH = 7.4): 2.1814115
• Log P: 2.181665
• Molar Refractivity: 54.5701 cm^3
• Polarizability: 20.399914 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.406

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%