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

• ChemBase ID: 107647
• Molecular Formular: C7H5N3O2
• Molecular Mass: 163.1335
• Monoisotopic Mass: 163.03817642
• SMILES: [O-][N+](=O)c1ccc2[nH]cnc2c1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc[nH]2
• InChI: InChI=1S/C7H5N3O2/c11-10(12)5-1-2-6-7(3-5)9-4-8-6/h1-4H,(H,8,9)
• InChIKey: XPAZGLFMMUODDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-1H-1,3-benzodiazole; 6-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 1H-benzimidazole, 5-nitro-; 1H-benzimidazole, 6-nitro-
• Synonyms: 5-Nitrobenzimidazole; 6-Nitrobenzimidazole; 6-NITROBENZIMIDAZOLE; 5-nitrobenzimidazole; 6-Nitro-1(2)H-indazole; 6-Nitro-1H-indazole; 6-Nitroindazole; 5-硝基苯并咪唑

Database IDs

• CAS Number: 94-52-0; 7597-18-4
• EC Number: 202-341-2
• MDL Number: MFCD00005604
• Beilstein Number: 7926
• PubChem SID: 162093673
• PubChem CID: 7195

CALCULATED PROPERTIES

• Acid pKa: 11.091564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1898811
• LogD (pH = 7.4): 1.1992862
• Log P: 1.1994882
• Molar Refractivity: 41.289 cm^3
• Polarizability: 16.514202 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Light Yellow Powder
• Melting Point: 179-183°C; 207-211°C

Safety Information

• RTECS: DD9800000
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; 40-52/53
• Safety Statements: 26; 36/37-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H351-H402-H412
• GHS Precautionary statements: P261-P305 + P351 + P338; P281-P273-P201-P308+P313-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%; 98+%
• Empirical Formula (Hill Notation): C7H5N3O2

DETAILS

MP Biomedicals - 05204459

MP Biomedicals Rare Chemical collection

Toronto Research Chemicals - N496245

Anticonvulsant.

REFERENCES

• Eblen, F., et al.: J. Pharmacol., 299, 1 (1996)