3-(1H-imidazol-1-ylmethyl)benzaldehyde

• ChemBase ID: 92499
• Molecular Formular: C11H10N2O
• Molecular Mass: 186.2099
• Monoisotopic Mass: 186.07931295
• SMILES: n1cn(cc1)Cc1cc(ccc1)C=O
• Canonical SMILES: O=Cc1cccc(c1)Cn1cncc1
• InChI: InChI=1S/C11H10N2O/c14-8-11-3-1-2-10(6-11)7-13-5-4-12-9-13/h1-6,8-9H,7H2
• InChIKey: JMKQKKQFLYPQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-imidazol-1-ylmethyl)benzaldehyde
• IUPAC Traditional name: 3-(imidazol-1-ylmethyl)benzaldehyde
• Synonyms: 3-(1H-imidazol-1-ylmethyl)benzaldehyde; 3-(1H-Imidazol-1-ylmethyl)benzaldehyde 97%

Database IDs

• CAS Number: 102432-05-3
• MDL Number: MFCD08271917
• PubChem SID: 162079197
• PubChem CID: 10397537

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.9872642
• LogD (pH = 7.4): 1.4518633
• 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

Physical Property

• Boiling Point: 185°C/0.1mm

Safety Information

• Storage Warning: Corrosive/Store under Argon

Product Information

• Purity: 97%