1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 802914
• Molecular Formular: C7H7ClN2
• Molecular Mass: 154.59688
• Monoisotopic Mass: 154.02977591
• SMILES: Cl.c12[nH]cnc1cccc2
• Canonical SMILES: c1ccc2c(c1)[nH]cn2.Cl
• InChI: InChI=1S/C7H6N2.ClH/c1-2-4-7-6(3-1)8-5-9-7;/h1-5H,(H,8,9);1H
• InChIKey: FARSPAVQUKTXLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: benzimidazole hydrochloride
• Synonyms: 1H-BENZIMIDAZOLE HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 12.247718
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8752133
• LogD (pH = 7.4): 1.2501255
• Log P: 1.259504
• Molar Refractivity: 34.9685 cm^3
• Polarizability: 14.704173 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%