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

• ChemBase ID: 82763
• Molecular Formular: C7H4N2O4
• Molecular Mass: 180.11766
• Monoisotopic Mass: 180.01710662
• SMILES: [n+]1(c2c(no1)cc(cc2)C(=O)O)[O-]
• Canonical SMILES: OC(=O)c1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C7H4N2O4/c10-7(11)4-1-2-6-5(3-4)8-13-9(6)12/h1-3H,(H,10,11)
• InChIKey: AXRCJZJVVZUOHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-carboxy-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-carboxy-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: Benzofuroxan-5-carboxylic acid; 5-Carboxy-2,1,3-benzoxadiazol-1-ium-1-olate; 2,1,3-Benzoxadiazole-5-carboxylic acid N-oxide; 苯并氧化呋咱-5-甲酸

Database IDs

• CAS Number: 6086-24-4
• MDL Number: MFCD00068056
• Beilstein Number: 612513
• PubChem SID: 162069882
• PubChem CID: 335281

CALCULATED PROPERTIES

• Acid pKa: 3.5911393
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1412075
• LogD (pH = 7.4): -3.6735806
• Log P: -0.2343
• Molar Refractivity: 63.1935 cm^3
• Polarizability: 15.915478 Å^3
• Polar Surface Area: 90.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125-131°C

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%