5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 153012
• Molecular Formular: C7H5N3O3
• Molecular Mass: 179.1329
• Monoisotopic Mass: 179.03309104
• SMILES: c1cc2c(cc1[N+](=O)[O-])[nH]c(=O)[nH]2
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C7H5N3O3/c11-7-8-5-2-1-4(10(12)13)3-6(5)9-7/h1-3H,(H2,8,9,11)
• InChIKey: DLJZIPVEVJOKHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitro-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-nitro-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5-Nitro-2-benzimidazolinone; 5-Nitro-1H-benzo[d]imidazol-2(3H)-one; 5-nitro-1,3-dihydro-2h-benzimidazol-2-one; 5-硝基-2-苯咪唑酮; 5-硝基-2-苯并咪唑酮

Database IDs

• CAS Number: 93-84-5
• EC Number: 202-282-2
• MDL Number: MFCD00220274
• Beilstein Number: 171386
• PubChem SID: 24879745; 162247153
• PubChem CID: 3725611

CALCULATED PROPERTIES

• Acid pKa: 12.262952
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0853934
• LogD (pH = 7.4): 1.0853878
• Log P: 1.0853935
• Molar Refractivity: 46.3153 cm^3
• Polarizability: 15.7640085 Å^3
• Polar Surface Area: 84.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.); >300°C

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/22
• Safety Statements: 36
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302
• GHS Precautionary statements: P261-P321-P304+P340-P311-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C7H5N3O3

DETAILS

Sigma Aldrich - 558478

Packaging
1, 5 g in glass bottle