2-(chloromethyl)-1-methyl-5-nitro-1H-1,3-benzodiazole

• ChemBase ID: 54368
• Molecular Formular: C9H8ClN3O2
• Molecular Mass: 225.63172
• Monoisotopic Mass: 225.03050419
• SMILES: n1c(n(c2c1cc([N+](=O)[O-])cc2)C)CCl
• Canonical SMILES: ClCc1nc2c(n1C)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C9H8ClN3O2/c1-12-8-3-2-6(13(14)15)4-7(8)11-9(12)5-10/h2-4H,5H2,1H3
• InChIKey: CHNOXQSJGAMOSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-methyl-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-1-methyl-5-nitro-1,3-benzodiazole
• Synonyms: 2-(Chloromethyl)-1-methyl-5-nitro-1H-1,3-benzodiazole

Database IDs

• CAS Number: 20443-39-4
• MDL Number: MFCD01073119
• PubChem SID: 162059131
• PubChem CID: 297109

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0805652
• LogD (pH = 7.4): 2.0835347
• Log P: 2.0835729
• Molar Refractivity: 56.3838 cm^3
• Polarizability: 21.965616 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 193 - 195 °C; 193-195°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; >97%