ChemSpider 2D Image | (2E)-3-{4-Hydroxy-5-[(~2~H_1_)methyloxy]-3-[(~2~H_3_)methyloxy](2-~2~H)phenyl}(~2~H_2_)-2-propenoic acid | C11H5D7O5

(2E)-3-{4-Hydroxy-5-[(2H1)methyloxy]-3-[(2H3)methyloxy](2-2H)phenyl}(2H2)-2-propenoic acid

  • Molecular FormulaC11H5D7O5
  • Average mass231.253 Da
  • Monoisotopic mass231.112411 Da
  • ChemSpider ID67163476

  • Double-bond stereo - Double-bond stereo

    Non-standard isotope - Non-standard isotope

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2E)-3-{4-Hydroxy-5-[(2H1)methyloxy]-3-[(2H3)methyloxy](2-2H)phenyl}(2H2)-2-propenoic acid [ACD/IUPAC Name]
(2E)-3-{4-Hydroxy-5-[(2H1)methyloxy]-3-[(2H3)methyloxy](2-2H)phenyl}(2H2)-2-propensäure [German] [ACD/IUPAC Name]
2-Propenoic-2,3-d2 acid, 3-[4-hydroxy-5-(methyl-d-oxy)-3-(methyl-d3-oxy)phenyl-2-d]-, (2E)- [ACD/Index Name]
Acide (2E)-3-{4-hydroxy-5-[(2H1)méthyloxy]-3-[(2H3)méthyloxy](2-2H)phényl}(2H2)-2-propénoïque [French] [ACD/IUPAC Name]
heptadeuterosinapic acid

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 403.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 158.6±20.8 °C
Index of Refraction: 1.604
Molar Refractivity: 58.9±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.29
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.28
ACD/LogD (pH 7.4): -2.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 52.0±3.0 dyne/cm
Molar Volume: 171.5±3.0 cm3

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