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

• ChemBase ID: 82760
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: [n+]1(c2c(no1)cc(cc2)OC)[O-]
• Canonical SMILES: COc1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C7H6N2O3/c1-11-5-2-3-7-6(4-5)8-12-9(7)10/h2-4H,1H3
• InChIKey: ABSKHUSUHODMEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate; 5-Methoxybenzofurazan-1-oxide; 5-Methoxybenzofuroxan; 5-甲氧基苯并呋咱-1-氧化物

Database IDs

• CAS Number: 7791-49-3
• MDL Number: MFCD00068052
• Beilstein Number: 643053
• PubChem SID: 162069879
• PubChem CID: 321028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.002900012
• LogD (pH = 7.4): -0.0029000002
• Log P: -0.0029
• Molar Refractivity: 62.4005 cm^3
• Polarizability: 16.009453 Å^3
• Polar Surface Area: 62.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%