2-(dichloromethyl)-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 84842
• Molecular Formular: C8H7Cl3N2
• Molecular Mass: 237.51358
• Monoisotopic Mass: 235.96748127
• SMILES: n1c([nH]c2c1cccc2)C(Cl)Cl.Cl
• Canonical SMILES: ClC(c1nc2c([nH]1)cccc2)Cl.Cl
• InChI: InChI=1S/C8H6Cl2N2.ClH/c9-7(10)8-11-5-3-1-2-4-6(5)12-8;/h1-4,7H,(H,11,12);1H
• InChIKey: HRGXJWVANOUOIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dichloromethyl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(dichloromethyl)-1H-1,3-benzodiazole hydrochloride
• Synonyms: 2-(dichloromethyl)-1H-benzo[d]imidazole hydrochloride

Database IDs

• MDL Number: MFCD00205279
• PubChem SID: 162071958
• PubChem CID: 76640

CALCULATED PROPERTIES

• Acid pKa: 11.014824
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6135826
• LogD (pH = 7.4): 2.6633275
• Log P: 2.664097
• Molar Refractivity: 49.385 cm^3
• Polarizability: 20.13554 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true