5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]benzaldehyde

• ChemBase ID: 312133
• Molecular Formular: C13H13ClN2O2
• Molecular Mass: 264.70752
• Monoisotopic Mass: 264.06655535
• SMILES: n1cn(cc1)CCCOc1c(cc(cc1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCCCn1cncc1
• InChI: InChI=1S/C13H13ClN2O2/c14-12-2-3-13(11(8-12)9-17)18-7-1-5-16-6-4-15-10-16/h2-4,6,8-10H,1,5,7H2
• InChIKey: DXOQWZBYAUXUHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]benzaldehyde
• IUPAC Traditional name: 5-chloro-2-[3-(imidazol-1-yl)propoxy]benzaldehyde
• Synonyms: 5-chloro-2-[3-(1H-imidazol-1-yl)propoxy]benzaldehyde

Database IDs

• MDL Number: MFCD08691819

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5662032
• LogD (pH = 7.4): 2.0303793
• Log P: 2.0990083
• Molar Refractivity: 70.7159 cm^3
• Polarizability: 26.640896 Å^3
• Polar Surface Area: 44.12 Å^2