6-nitro-1H-1,3-benzodiazole; nitric acid

• ChemBase ID: 85596
• Molecular Formular: C7H6N4O5
• Molecular Mass: 226.14634
• Monoisotopic Mass: 226.03381931
• SMILES: [N+](=O)(c1ccc2c(c1)[nH]cn2)[O-].[N+](=O)([O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]cn2.[O-][N+](=O)O
• InChI: InChI=1S/C7H5N3O2.HNO3/c11-10(12)5-1-2-6-7(3-5)9-4-8-6;2-1(3)4/h1-4H,(H,8,9);(H,2,3,4)
• InChIKey: ZUZQXHSOEZUAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-1H-1,3-benzodiazole; nitric acid; 5-nitro-1H-1,3-benzodiazole; nitric acid
• IUPAC Traditional name: 1H-benzimidazole, 6-nitro-; acid, nitric; 1H-benzimidazole, 5-nitro-; acid, nitric
• Synonyms: 5-Nitrobenzimidazole nitrate; 6-nitro-1H-benzo[d]imidazole nitrate; 5-Nitrobenzimidazole nitrate salt; 5-硝基苯并咪唑硝酸盐; 5-硝基苯并咪唑 硝酸盐

Database IDs

• CAS Number: 27896-84-0
• EC Number: 248-716-4
• MDL Number: MFCD00013157
• Beilstein Number: 8863868
• PubChem SID: 162072712
• PubChem CID: 119743

CALCULATED PROPERTIES

• Acid pKa: 11.280046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1788002
• LogD (pH = 7.4): 1.1991684
• Log P: 1.1994882
• Molar Refractivity: 42.2932 cm^3
• Polarizability: 16.514202 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 218-220 °C; 220-222 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C7H5N3O2 · HNO3