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

• ChemBase ID: 82764
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: [n+]1(c2c(no1)cc(cc2)C)[O-]
• Canonical SMILES: Cc1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C7H6N2O2/c1-5-2-3-7-6(4-5)8-11-9(7)10/h2-4H,1H3
• InChIKey: HCWVKDOCXDWFEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-methyl-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-methyl-2,1,3-benzoxadiazol-1-ium-1-olate; 5-Methylbenzofurazan-1-oxide; 5-Methylbenzofuroxan; 5-甲基苯并呋咱-1-氧化物

Database IDs

• CAS Number: 19164-41-1
• EC Number: 000-000-0
• MDL Number: MFCD00068057
• Beilstein Number: 137386
• PubChem SID: 162069883
• PubChem CID: 140486

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.717
• LogD (pH = 7.4): 0.717
• Log P: 0.717
• Molar Refractivity: 60.9785 cm^3
• Polarizability: 15.2230835 Å^3
• Polar Surface Area: 52.97 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96-98°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%