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

• ChemBase ID: 71580
• Molecular Formular: C9H10Cl2N2
• Molecular Mass: 217.0951
• Monoisotopic Mass: 216.02210369
• SMILES: n1c([nH]c2c1cccc2)CCCl.Cl
• Canonical SMILES: ClCCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C9H9ClN2.ClH/c10-6-5-9-11-7-3-1-2-4-8(7)12-9;/h1-4H,5-6H2,(H,11,12);1H
• InChIKey: RKAQQSCCMRPDLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethyl)-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(2-chloroethyl)-1H-1,3-benzodiazole hydrochloride
• Synonyms: 2-(2-Chloroethyl)-1H-benzimidazole hydrochloride

Database IDs

• CAS Number: 405173-97-9
• MDL Number: MFCD01029245
• PubChem SID: 162037079
• PubChem CID: 71299238

CALCULATED PROPERTIES

• Acid pKa: 12.432637
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5503064
• LogD (pH = 7.4): 2.1385074
• Log P: 2.1569252
• Molar Refractivity: 48.8618 cm^3
• Polarizability: 20.062683 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT