2-(chloromethyl)-6-nitro-1H-1,3-benzodiazole hydrochloride

• ChemBase ID: 232593
• Molecular Formular: C8H7Cl2N3O2
• Molecular Mass: 248.06608
• Monoisotopic Mass: 246.99153184
• SMILES: [N+](=O)(c1cc2[nH]c(nc2cc1)CCl)[O-].Cl
• Canonical SMILES: ClCc1nc2c([nH]1)cc(cc2)[N+](=O)[O-].Cl
• InChI: InChI=1S/C8H6ClN3O2.ClH/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8;/h1-3H,4H2,(H,10,11);1H
• InChIKey: GYVIDFGAPHVFSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-nitro-1H-1,3-benzodiazole hydrochloride
• IUPAC Traditional name: 2-(chloromethyl)-5-nitro-3H-1,3-benzodiazole hydrochloride
• Synonyms: 2-(chloromethyl)-6-nitro-1H-benzimidazole hydrochloride

Database IDs

• MDL Number: MFCD08445314
• PubChem SID: 164288503
• PubChem CID: 17220984

CALCULATED PROPERTIES

• Acid pKa: 9.3335705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8233387
• LogD (pH = 7.4): 1.8550041
• Log P: 1.8598968
• Molar Refractivity: 51.4871 cm^3
• Polarizability: 20.21401 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.036

Product Information

• Purity: 95%
• Salt Data: HCl