ChemSpider 2D Image | Ethyl 6-({4,4-bis[(~2~H_3_)methyl](3,3-~2~H_2_)-3,4-dihydro-2H-thiochromen-6-yl}ethynyl)nicotinate | C21H13D8NO2S

Ethyl 6-({4,4-bis[(2H3)methyl](3,3-2H2)-3,4-dihydro-2H-thiochromen-6-yl}ethynyl)nicotinate

  • Molecular FormulaC21H13D8NO2S
  • Average mass359.511 Da
  • Monoisotopic mass359.179504 Da
  • ChemSpider ID107433367

  • Non-standard isotope - Non-standard isotope

More details:

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

3-Pyridinecarboxylic acid, 6-[2-[3,4-dihydro-3-d-4,4-di(methyl-d3)-2H-1-benzothiopyran-6-yl-3-d]ethynyl]-, ethyl ester [ACD/Index Name]
6-({4,4-Bis[(2H3)méthyl](3,3-2H2)-3,4-dihydro-2H-thiochromén-6-yl}éthynyl)nicotinate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 6-({4,4-bis[(2H3)methyl](3,3-2H2)-3,4-dihydro-2H-thiochromen-6-yl}ethynyl)nicotinate [ACD/IUPAC Name]
Ethyl-6-({4,4-bis[(2H3)methyl](3,3-2H2)-3,4-dihydro-2H-thiochromen-6-yl}ethinyl)nicotinat [German] [ACD/IUPAC Name]
1246815-76-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 499.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 256.1±28.7 °C
Index of Refraction: 1.625
Molar Refractivity: 101.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.67
ACD/BCF (pH 5.5): 12019.32
ACD/KOC (pH 5.5): 28971.20
ACD/LogD (pH 7.4): 5.67
ACD/BCF (pH 7.4): 12019.36
ACD/KOC (pH 7.4): 28971.30
Polar Surface Area: 64 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 287.0±5.0 cm3

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