1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazole-2-carbaldehyde

• ChemBase ID: 113492
• Molecular Formular: C15H11ClN2O
• Molecular Mass: 270.71364
• Monoisotopic Mass: 270.05599066
• SMILES: n1(c(nc2c1cccc2)C=O)Cc1ccc(Cl)cc1
• Canonical SMILES: O=Cc1nc2c(n1Cc1ccc(cc1)Cl)cccc2
• InChI: InChI=1S/C15H11ClN2O/c16-12-7-5-11(6-8-12)9-18-14-4-2-1-3-13(14)17-15(18)10-19/h1-8,10H,9H2
• InChIKey: DJARYSVCFCLLKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-1H-1,3-benzodiazole-2-carbaldehyde
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-1,3-benzodiazole-2-carbaldehyde
• Synonyms: 1-(4-Chlorobenzyl)-1H-benzimidazole-2-carbaldehyde

Database IDs

• CAS Number: 537010-34-7
• MDL Number: MFCD00425723
• PubChem SID: 162098911
• PubChem CID: 1089066

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.188864
• LogD (pH = 7.4): 4.1904182
• Log P: 4.190438
• Molar Refractivity: 75.3306 cm^3
• Polarizability: 29.76871 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.019
• Hydrophobicity(logP): 3.963

Product Information

• Purity: 95%; 95+%