Found 1974 results

Search term: MF = 'C_{12}H_{13}F_{3}O_{3}'
ChemSpider 2D Image | Methyl 4-[(1S)-4,4,4-trifluoro-1-hydroxybutyl]benzoate | C12H13F3O3

Methyl 4-[(1S)-4,4,4-trifluoro-1-hydroxybutyl]benzoate

  • Molecular FormulaC12H13F3O3
  • Average mass262.225 Da
  • Monoisotopic mass262.081665 Da
  • ChemSpider ID28290224

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[(1S)-4,4,4-Trifluoro-1-hydroxybutyl]benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1S)-4,4,4-trifluoro-1-hydroxybutyl]-, methyl ester [ACD/Index Name]
Methyl 4-[(1S)-4,4,4-trifluoro-1-hydroxybutyl]benzoate [ACD/IUPAC Name]
Methyl-4-[(1S)-4,4,4-trifluor-1-hydroxybutyl]benzoat [German] [ACD/IUPAC Name]
(S)-methyl 4-(4,4,4-trifluoro-1-hydroxybutyl)benzoate
(S)-methyl4-(4,4,4-trifluoro-1-hydroxybutyl)benzoate
(S)-METHYL-4-(4,4,4-TRIFLUORO-1-HYDROXYBUTYL)BENZOATE
[953422-97-4] [RN]
953422-97-4 [RN]
MFCD21603635 [MDL number]

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

CCRIS 4693 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 302.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.3±3.0 kJ/mol
    Flash Point: 136.6±27.9 °C
    Index of Refraction: 1.478
    Molar Refractivity: 58.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.84
    ACD/LogD (pH 5.5): 2.28
    ACD/BCF (pH 5.5): 31.90
    ACD/KOC (pH 5.5): 415.00
    ACD/LogD (pH 7.4): 2.28
    ACD/BCF (pH 7.4): 31.90
    ACD/KOC (pH 7.4): 415.00
    Polar Surface Area: 47 Å2
    Polarizability: 23.3±0.5 10-24cm3
    Surface Tension: 35.5±3.0 dyne/cm
    Molar Volume: 207.8±3.0 cm3

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