ChemSpider 2D Image | 3-(Trifluoromethyl)benzaldehyde | C8H5F3O


  • Molecular FormulaC8H5F3O
  • Average mass174.120 Da
  • Monoisotopic mass174.029251 Da
  • ChemSpider ID61305

More details:

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

207-228-1 [EINECS]
3-(Trifluormethyl)benzaldehyd [German] [ACD/IUPAC Name]
3-(Trifluoromethyl)benzaldehyde [ACD/IUPAC Name]
3-(Trifluorométhyl)benzaldéhyde [French] [ACD/IUPAC Name]
454-89-7 [RN]
Benzaldehyde, 3-(trifluoromethyl)- [ACD/Index Name]

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

MFCD00003373 [DBID] [MDL number]
ZINC00164958 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless Liqiud Novochemy [NC-12955]
      Colorless Liquid Novochemy [NC-12955]
    • Safety:

      20/21/36/37/39 Novochemy [NC-12955]
      22-36/37/38 Alfa Aesar A10463
      23-26-36/37-60 Alfa Aesar A10463
      26-36/37 Alfa Aesar A10463
      36/37/38 Novochemy [NC-12955]
      GHS02; GHS07; GHS09 Novochemy [NC-12955]
      GHS07; GHS09 Biosynth W-106135
      H302-H315-H319-H335 Alfa Aesar A10463
      H315; H319; H335; H400 Biosynth W-106135
      H332; H403 Novochemy [NC-12955]
      IRRITANT Matrix Scientific 005504
      Irritant JRD Fluorochemicals [JRD-0026]
      Irritant/Air Sensitive/Store under Argon SynQuest 2815-3-03
      Irritant/Dangerous for environment/Air Sensitive/Store under Argon SynQuest 27171, 2815-3-03
      P261; P273; P305+P351+P338 Biosynth W-106135
      P280g-P305+P351+P338 Alfa Aesar A10463
      P309+P311; P211; P242 Novochemy [NC-12955]
      R36/37/38-50 SynQuest 27171, 2815-3-03
      R52/53 Novochemy [NC-12955]
      S16,,S23,S24/25,S33,S36/37/39,S45,S61 SynQuest 27171, 2815-3-03
      Warning Alfa Aesar A10463
      Warning Biosynth W-106135
      Warning Novochemy [NC-12955]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A10463
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A10463
  • Gas Chromatography

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

Density: 1.3±0.1 g/cm3
Boiling Point: 176.3±35.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.3±3.0 kJ/mol
Flash Point: 68.3±0.0 °C
Index of Refraction: 1.476
Molar Refractivity: 38.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 45.38
ACD/KOC (pH 5.5): 534.08
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 45.38
ACD/KOC (pH 7.4): 534.08
Polar Surface Area: 17 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 134.6±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.67
    Log Kow (Exper. database match) =  2.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  187.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.677  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  83-86 @ 30 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  456.9
       log Kow used: 2.47 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.79 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.395E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.47  (exp database)
  Log Kaw used:  -2.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.790
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4289
   Biowin2 (Non-Linear Model)     :   0.8856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3237  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5188  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6905
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  82.1 Pa (0.616 mm Hg)
  Log Koa (Koawin est  ): 4.790
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.65E-008 
       Octanol/air (Koa) model:  1.51E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-006 
       Mackay model           :  2.92E-006 
       Octanol/air (Koa) model:  1.21E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0277 E-12 cm3/molecule-sec
      Half-Life =     0.628 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.538 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.12E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  233.1
      Log Koc:  2.368 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.202 (BCF = 15.92)
       log Kow used: 2.47 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000117 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7.95  hours
    Half-Life from Model Lake :      197.4  hours   (8.224 days)

 Removal In Wastewater Treatment:
    Total removal:               8.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.80  percent
    Total to Air:                5.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.39            15.1         1000       
   Water     21.3            900          1000       
   Soil      77.2            1.8e+003     1000       
   Sediment  0.165           8.1e+003     0          
     Persistence Time: 689 hr


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