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

• ChemBase ID: 39942
• Molecular Formular: C7H4ClN3O2
• Molecular Mass: 197.57856
• Monoisotopic Mass: 196.99920406
• SMILES: c1(ccc2c(c1)nc([nH]2)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc([nH]2)Cl
• InChI: InChI=1S/C7H4ClN3O2/c8-7-9-5-2-1-4(11(12)13)3-6(5)10-7/h1-3H,(H,9,10)
• InChIKey: GWSMACGSFHRVFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 5955-72-6
• MDL Number: MFCD00769824
• PubChem SID: 161003249
• PubChem CID: 516032

CALCULATED PROPERTIES

• Acid pKa: 8.460035
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1130066
• LogD (pH = 7.4): 2.0818462
• Log P: 2.1135025
• Molar Refractivity: 47.3191 cm^3
• Polarizability: 18.515085 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225 - 227 °C; 225-227°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%