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

• ChemBase ID: 255914
• Molecular Formular: C8H8Cl2N2
• Molecular Mass: 203.06852
• Monoisotopic Mass: 202.00645363
• SMILES: n1c([nH]c2c1cccc2)CCl.Cl
• Canonical SMILES: ClCc1nc2c([nH]1)cccc2.Cl
• InChI: InChI=1S/C8H7ClN2.ClH/c9-5-8-10-6-3-1-2-4-7(6)11-8;/h1-4H,5H2,(H,10,11);1H
• InChIKey: IIXABTCJZHHRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00159934
• PubChem SID: 164311824
• PubChem CID: 16242807

CALCULATED PROPERTIES

• Acid pKa: 11.468188
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7955941
• LogD (pH = 7.4): 1.9180486
• Log P: 1.9199126
• Molar Refractivity: 44.1624 cm^3
• Polarizability: 18.30008 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227°C
• Hydrophobicity(logP): 2.127

Product Information

• Purity: 95%