ChemSpider 2D Image | Brodifacoum | C31H23BrO3

Brodifacoum

  • Molecular FormulaC31H23BrO3
  • Average mass523.417 Da
  • Monoisotopic mass522.083069 Da
  • ChemSpider ID10444663

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

259-980-5 [EINECS]
2H-1-Benzopyran-2-one, 3-[3-(4'-bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy- [ACD/Index Name]
3-[3-(4'-Brom-4-biphenylyl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-chromen-2-on
3-[3-(4'-Brom-4-biphenylyl)-1,2,3,4-tetrahydro-1-naphthalinyl]-4-hydroxy-2H-chromen-2-on [German] [ACD/IUPAC Name]
3-[3-(4'-Brombiphenyl-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-chromen-2-on [German]
3-[3-(4'-Bromo[1,1'-biphenyl]-4-yl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-1-benzopyran-2-one
3-[3-(4'-Bromo-4-biphénylyl)-1,2,3,4-tétrahydro-1-naphtalényl]-4-hydroxy-2H-chromén-2-one [French] [ACD/IUPAC Name]
3-[3-(4'-Bromo-4-biphenylyl)-1,2,3,4-tetrahydro-1-naphthalenyl]-4-hydroxy-2H-chromen-2-one [ACD/IUPAC Name]
3-[3-(4'-Bromobiphenyl-4-yl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-2H-chromen-2-one
56073-10-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

46036_RIEDEL [DBID]
PP 581 [DBID]
WBA 8119 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 679.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.7±3.0 kJ/mol
Flash Point: 364.4±31.5 °C
Index of Refraction: 1.686
Molar Refractivity: 139.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 9.29
ACD/LogD (pH 5.5): 7.05
ACD/BCF (pH 5.5): 75148.09
ACD/KOC (pH 5.5): 54472.52
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 1296.33
ACD/KOC (pH 7.4): 939.67
Polar Surface Area: 47 Å2
Polarizability: 55.2±0.5 10-24cm3
Surface Tension: 58.4±3.0 dyne/cm
Molar Volume: 365.6±3.0 cm3

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