2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 135489
• Molecular Formular: C6H4N2O2
• Molecular Mass: 136.10816
• Monoisotopic Mass: 136.02727738
• SMILES: c1ccc2c(c1)no[n+]2[O-]
• Canonical SMILES: [O-][n+]1onc2c1cccc2
• InChI: InChI=1S/C6H4N2O2/c9-8-6-4-2-1-3-5(6)7-10-8/h1-4H
• InChIKey: OKEAMBAZBICIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: Benzofurazan 1-oxide; Benzofuroxan; 苯唑呋喃-N-氧化物; 苯并氧化呋咱

Database IDs

• CAS Number: 480-96-6
• EC Number: 207-559-1
• MDL Number: MFCD00005807
• Beilstein Number: 125112
• PubChem SID: 162229763
• PubChem CID: 68075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.2498
• LogD (pH = 7.4): 0.2498
• Log P: 0.2498
• Molar Refractivity: 55.9373 cm^3
• Polarizability: 13.466205 Å^3
• Polar Surface Area: 52.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-71°C; 69-71 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C6H4N2O2