2-[4-(chloromethyl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 78826
• Molecular Formular: C14H11ClN2
• Molecular Mass: 242.70354
• Monoisotopic Mass: 242.06107604
• SMILES: n1c(c2ccc(cc2)CCl)[nH]c2ccccc12
• Canonical SMILES: ClCc1ccc(cc1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H11ClN2/c15-9-10-5-7-11(8-6-10)14-16-12-3-1-2-4-13(12)17-14/h1-8H,9H2,(H,16,17)
• InChIKey: WKZPQAHPSROHBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(chloromethyl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[4-(chloromethyl)phenyl]-1H-1,3-benzodiazole
• Synonyms: 2-[4-(chloromethyl)phenyl]-1H-benzimidazole

Database IDs

• MDL Number: MFCD00239234
• PubChem SID: 162043589
• PubChem CID: 2774322

CALCULATED PROPERTIES

• Acid pKa: 11.503183
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.719483
• LogD (pH = 7.4): 3.8691635
• Log P: 3.8715162
• Molar Refractivity: 79.937 cm^3
• Polarizability: 28.617432 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true