There will be scheduled maintenance work beginning on Wednesday 26th February 2020 from 11:00 AM through to 12.00 PM (GMT).

During this time, you may not be able to log into ChemSpider. We apologise for any inconvenience this might cause and thank you for your patience.

Found 1 result

Search term: NMTUHPSKJJYGML (Found by InChIKey (skeleton match))

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


Click to predict properties on the Chemicalize site