5-(propanoyloxy)-2,1,3-benzoxadiazol-1-ium-1-olate

• ChemBase ID: 295563
• Molecular Formular: C9H8N2O4
• Molecular Mass: 208.17082
• Monoisotopic Mass: 208.04840675
• SMILES: CCC(=O)Oc1ccc2c(c1)no[n+]2[O-]
• Canonical SMILES: CCC(=O)Oc1ccc2c(c1)no[n+]2[O-]
• InChI: InChI=1S/C9H8N2O4/c1-2-9(12)14-6-3-4-8-7(5-6)10-15-11(8)13/h3-5H,2H2,1H3
• InChIKey: XUVRMCXAMJDRHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propanoyloxy)-2,1,3-benzoxadiazol-1-ium-1-olate
• IUPAC Traditional name: 5-(propanoyloxy)-2,1,3-benzoxadiazol-1-ium-1-olate
• Synonyms: Benzofuroxan-5-carboxylic acid ethyl ester; Ethyl benzofuroxan-5-carboxylate; 苯并呋喃-5-甲酸乙酯

Database IDs

• CAS Number: 17348-71-9
• MDL Number: MFCD00276595
• PubChem SID: 180681094
• PubChem CID: 42552765

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3769
• LogD (pH = 7.4): 0.3769
• Log P: 0.3769
• Molar Refractivity: 71.6966 cm^3
• Polarizability: 19.79206 Å^3
• Polar Surface Area: 79.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 66-67°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%