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

• ChemBase ID: 149465
• Molecular Formular: C7H6N2O3
• Molecular Mass: 166.13414
• Monoisotopic Mass: 166.03784206
• SMILES: COc1ccc2c(c1)[n+](on2)[O-]
• Canonical SMILES: [O-][n+]1onc2c1cc(OC)cc2
• InChI: InChI=1S/C7H6N2O3/c1-11-5-2-3-6-7(4-5)9(10)12-8-6/h2-4H,1H3
• InChIKey: XCWFKHHSXPIDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 6-methoxy-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: 5-Methoxybenzofurazan 3-oxide; 5-甲氧基苯并呋喃 3-氧化物

Database IDs

• CAS Number: 3524-06-9
• MDL Number: MFCD00192265
• PubChem SID: 24864376; 162243630
• PubChem CID: 548515

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8287
• LogD (pH = 7.4): 0.8287
• Log P: 0.8287
• Molar Refractivity: 61.8984 cm^3
• Polarizability: 16.009815 Å^3
• Polar Surface Area: 60.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115-117 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C7H6N2O3

DETAILS

Sigma Aldrich - 391409

Packaging
5 g in glass bottle