2-chloro-1-methyl-5-nitro-1H-1,3-benzodiazole

• ChemBase ID: 71397
• Molecular Formular: C8H6ClN3O2
• Molecular Mass: 211.60514
• Monoisotopic Mass: 211.01485413
• SMILES: c1(nc2c(n1C)ccc([N+](=O)[O-])c2)Cl
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc(n2C)Cl
• InChI: InChI=1S/C8H6ClN3O2/c1-11-7-3-2-5(12(13)14)4-6(7)10-8(11)9/h2-4H,1H3
• InChIKey: QNYFEUMEQHKASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-methyl-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-chloro-1-methyl-5-nitro-1,3-benzodiazole
• Synonyms: 2-Chloro-1-methyl-5-nitro-1H-1,3-benzodiazole

Database IDs

• CAS Number: 15965-66-9
• MDL Number: MFCD09953108
• PubChem SID: 162036987
• PubChem CID: 10822391

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3371208
• LogD (pH = 7.4): 2.3371778
• Log P: 2.3371785
• Molar Refractivity: 52.2158 cm^3
• Polarizability: 20.26832 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182 °C; 180-182°C

Safety Information

• Storage Condition: Under N2
• Storage Warning: IRRITANT

Product Information

• Purity: >90%