ChemSpider 2D Image | 3-[(1S)-1-Amino-2,2,2-trifluoroethyl]-5-fluoro-2-hydroxybenzoic acid | C9H7F4NO3

3-[(1S)-1-Amino-2,2,2-trifluoroethyl]-5-fluoro-2-hydroxybenzoic acid

  • Molecular FormulaC9H7F4NO3
  • Average mass253.150 Da
  • Monoisotopic mass253.036209 Da
  • ChemSpider ID27464749

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

3-[(1S)-1-Amino-2,2,2-trifluorethyl]-5-fluor-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-[(1S)-1-Amino-2,2,2-trifluoroethyl]-5-fluoro-2-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 3-[(1S)-1-amino-2,2,2-trifluoroéthyl]-5-fluoro-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluoro-2-hydroxy- [ACD/Index Name]
3-((1S)-1-AMINO-2,2,2-TRIFLUOROETHYL)-5-FLUORO-2-HYDROXYBENZOIC ACID
MFCD11514930

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 364.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.4±3.0 kJ/mol
    Flash Point: 174.0±27.9 °C
    Index of Refraction: 1.526
    Molar Refractivity: 48.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.31
    ACD/LogD (pH 5.5): -0.43
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.94
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 84 Å2
    Polarizability: 19.3±0.5 10-24cm3
    Surface Tension: 49.4±3.0 dyne/cm
    Molar Volume: 158.2±3.0 cm3

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