1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 311948
• Molecular Formular: C15H11ClN2O
• Molecular Mass: 270.71364
• Monoisotopic Mass: 270.05599066
• SMILES: n1(c(nc2c1cccc2)C=O)Cc1c(Cl)cccc1
• Canonical SMILES: O=Cc1nc2c(n1Cc1ccccc1Cl)cccc2
• InChI: InChI=1S/C15H11ClN2O/c16-12-6-2-1-5-11(12)9-18-14-8-4-3-7-13(14)17-15(18)10-19/h1-8,10H,9H2
• InChIKey: QZKDANOPKUEJMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-(2-chlorobenzyl)-1H-benzimidazole-2-carbaldehyde

Database IDs

• CAS Number: 537010-38-1
• MDL Number: MFCD04363549

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.188865
• LogD (pH = 7.4): 4.1904182
• Log P: 4.190438
• Molar Refractivity: 75.3306 cm^3
• Polarizability: 29.774277 Å^3
• Polar Surface Area: 34.89 Å^2