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  • 21403456 (ChemSpider ID)
  • C13H6O4
  • Similar
  • Wikibox
  • Mass
    Molecular weight: 226.1843
    Nominal mass: 226 Da
    Average mass: 226.1843 Da
    Monoisotopic mass: 226.026609 Da
  • Machine readable identifiers

    Systematic name:

    SMILES:

    O=C3OC(=O)C\2=C3\C=C/c1ccccc1C/2=O Copied

    InChI:

    InChI=1/C13H6O4/c14-11-8-4-2-1-3-7(8)5-6-9-10(11)13(16)17-12(9)15​/h1-6H Copied

    InChIKey:

    KEZVWSNAKYUCER-UHFFFAOYAB

    Std. InChI:

    InChI=1S/C13H6O4/c14-11-8-4-2-1-3-7(8)5-6-9-10(11)13(16)17-12(9)1​5/h1-6H Copied

    Std. InChIKey:

    KEZVWSNAKYUCER-UHFFFAOYSA-N

Associated Data Sources and Commercial Suppliers

Patents

  • USPTO
  • USPTOA
  • EPA
  • EPB
  • WOPCT
  • JP

Properties

  • Pred. Prop. (ACD/Labs)
  • Pred. Prop. (ChemAxon)
ACD/LogP: 1.21 # of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.21 ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 5.5): ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5): ACD/KOC (pH 7.4):
#H bond acceptors: 4 #H bond donors: 0
#Freely Rotating Bonds: 0 Polar Surface Area: 60.44 Å2
Index of Refraction: 1.672 Molar Refractivity: 56.52 cm3
Molar Volume: 150.8 cm3 Polarizability: 22.4 10-24cm3
Surface Tension: 64.1 dyne/cm Density: 1.49 g/cm3
Flash Point: 214.4 °C Enthalpy of Vaporization: 72.97 kJ/mol
Boiling Point: 467.7 °C at 760 mmHg Vapour Pressure: 6.39E-09 mmHg at 25°C
Calculate properties at chemicalize.org

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