3-chloro-4-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 239104
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: n1cn(cc1)CCOc1c(cc(C=O)cc1)Cl
• Canonical SMILES: O=Cc1ccc(c(c1)Cl)OCCn1cncc1
• InChI: InChI=1S/C12H11ClN2O2/c13-11-7-10(8-16)1-2-12(11)17-6-5-15-4-3-14-9-15/h1-4,7-9H,5-6H2
• InChIKey: FDULQOFVRFIXQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 3-chloro-4-[2-(imidazol-1-yl)ethoxy]benzaldehyde
• Synonyms: 3-chloro-4-[2-(1H-imidazol-1-yl)ethoxy]benzaldehyde

Database IDs

• MDL Number: MFCD16501074
• PubChem SID: 164295014
• PubChem CID: 61682039

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5082667
• LogD (pH = 7.4): 1.9727108
• Log P: 2.0390484
• Molar Refractivity: 65.8505 cm^3
• Polarizability: 24.831625 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.992

Product Information

• Purity: 95%