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

• ChemBase ID: 53962
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c1(nc2c([nH]1)cc(cc2)[N+](=O)[O-])CCl
• Canonical SMILES: ClCc1nc2c([nH]1)cc(cc2)[N+](=O)[O-]
• InChI: InChI=1S/C8H6ClN3O2/c9-4-8-10-6-2-1-5(12(13)14)3-7(6)11-8/h1-3H,4H2,(H,10,11)
• InChIKey: ZGYRZVYKZIVFSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-6-nitro-1H-1,3-benzodiazole; 2-(chloromethyl)-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-nitro-3H-1,3-benzodiazole; 2-(chloromethyl)-5-nitro-1H-1,3-benzodiazole
• Synonyms: 2-Chloromethyl-6-nitro-1H-benzoimidazole; 2-(CHLOROMETHYL)-5-NITRO-1H-BENZIMIDAZOLE

Database IDs

• CAS Number: 14625-39-9
• MDL Number: MFCD01785201
• PubChem SID: 162058725
• PubChem CID: 345166

CALCULATED PROPERTIES

• Acid pKa: 10.311334
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8579799
• LogD (pH = 7.4): 1.8594055
• Log P: 1.8598968
• Molar Refractivity: 50.4829 cm^3
• Polarizability: 20.212946 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%