4-(1H-imidazol-1-ylmethyl)benzaldehyde

• ChemBase ID: 92500
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1cn(cc1)Cc1ccc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(cc1)Cn1cncc1
• InChI: InChI=1S/C11H10N2O/c14-8-11-3-1-10(2-4-11)7-13-6-5-12-9-13/h1-6,8-9H,7H2
• InChIKey: PYVCQHSLEIAQET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)benzaldehyde
• Synonyms: 4-(1H-imidazol-1-ylmethyl)benzaldehyde; 4-(1H-Imidazol-1-ylmethyl)benzaldehyde 97%

Database IDs

• CAS Number: 102432-03-1
• MDL Number: MFCD08271920
• PubChem SID: 162079198
• PubChem CID: 11126983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9872639
• LogD (pH = 7.4): 1.4518629
• Log P: 1.5154274
• Molar Refractivity: 55.1061 cm^3
• Polarizability: 20.387747 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive/Harmful

Product Information

• Purity: 97%