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Search term: C(=O)C1=CC=C(C#N)C=C1 (Found by conversion of search term to chemical structure (full match))

ChemSpider 2D Image | 4-Cyanobenzaldehyde | C8H5NO

4-Cyanobenzaldehyde

  • Molecular FormulaC8H5NO
  • Average mass131.131 Da
  • Monoisotopic mass131.037109 Da
  • ChemSpider ID59433

More details:






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

105-07-7 [RN]
4-Cyanobenzaldehyde
4-Formylbenzolcarbonitril
4-Formylbenzonitril [German] [ACD/IUPAC Name]
4-Formylbenzonitrile [ACD/IUPAC Name]
4-Formylbenzonitrile [French] [ACD/IUPAC Name]
Benzonitrile, 4-formyl- [ACD/Index Name]
VHR DCN [WLN]
[105-07-7]
'105-07-7
More...

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

28350_FLUKA [DBID]
C89609_ALDRICH [DBID]
CCRIS 4693 [DBID]
MFCD00003376 [DBID]
NSC 5091 [DBID]
NSC5091 [DBID]
USAF KF-1 [DBID]
ZINC00156750 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      100 °C TCI C0443
      100-102 °C Indofine [01-377]
      99-103 °C Alfa Aesar
      99-103 °C Manchester Organics C18452
      100-103 °C Merck Millipore 2784, 818530
      102 °C Jean-Claude Bradley Open Melting Point Dataset 13687
      100.5 °C Jean-Claude Bradley Open Melting Point Dataset 22972
      101 °C Jean-Claude Bradley Open Melting Point Dataset 5020
      99-103 °C Matrix Scientific
      99-103 °C Alfa Aesar A14914
      99-103 °C Matrix Scientific 037458
      98-100 °C SynQuest 57604,
      100-102 °C Oakwood 049317
      100-102 °C LabNetwork LN00220781
      100-102 °C Indofine [01-377] , [01-377]
      98-100 °C SynQuest 57604, 4637-1-W3
      100102 °C Parchem – fine & specialty chemicals 29955
    • Experimental Boiling Point:

      133 deg C / 12 mm (289.9641 °C / 760 mmHg) Alfa Aesar
      133 deg C / 12 mmHg (289.9641 °C / 760 mmHg) Manchester Organics C18452
      133 °C / 12 mm (289.9641 °C / 760 mmHg) Alfa Aesar A14914
      133 °C / 12 mmHg (289.9641 °C / 760 mmHg) SynQuest 57604,
      133 °C / 12 mm (289.9641 °C / 760 mmHg) Oakwood 049317
      133 °C / 12 mm (289.9641 °C / 760 mmHg) LabNetwork LN00220781
      133 °C / 12 mmHg (289.9641 °C / 760 mmHg) SynQuest 57604, 4637-1-W3
      133 °C Parchem – fine & specialty chemicals 29955
      133 °C Chemenu CM162136
    • Experimental Flash Point:

  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30302]
    • Safety:

      20/21/22 Novochemy [NC-30302]
      20/21/36/37/39 Novochemy [NC-30302]
      22-36/37/38 Alfa Aesar A14914
      26-36/37 Alfa Aesar A14914
      DANGER: POISON, causes cyanosis; skin, eye, lung irritation Alfa Aesar A14914
      GHS07 Biosynth W-108795
      GHS07; GHS09 Novochemy [NC-30302]
      H302; H312; H332 Biosynth W-108795
      H302-H315-H319-H335 Alfa Aesar A14914
      H332; H403 Novochemy [NC-30302]
      Harmful/Irritant/Store under Argon/Air Sensitive SynQuest 4637-1-W3, 57604
      IRRITANT, AIR SENSITIVE Matrix Scientific 037458
      P280 Biosynth W-108795
      P280h-P305+P351+P338 Alfa Aesar A14914
      P332+P313; P305+P351+P338 Novochemy [NC-30302]
      R52/53 Novochemy [NC-30302]
      Warning Alfa Aesar A14914
      Warning Biosynth W-108795
      Warning Novochemy [NC-30302]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A14914
      Xn Abblis Chemicals AB1002960
  • Gas Chromatography

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

Density: 1.2±0.1 g/cm3
Boiling Point: 262.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.0±3.0 kJ/mol
Flash Point: 124.2±22.6 °C
Index of Refraction: 1.552
Molar Refractivity: 36.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 6.92
ACD/KOC (pH 5.5): 138.95
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 6.92
ACD/KOC (pH 7.4): 138.95
Polar Surface Area: 41 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 48.9±5.0 dyne/cm
Molar Volume: 113.5±5.0 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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00332  (Modified Grain method)
    MP  (exp database):  100.5 deg C
    Subcooled liquid VP: 0.0181 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4173
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1872.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-007  atm-m3/mole
   Group Method:   2.34E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.373E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -5.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2767
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8493  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7900  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8379
   Biowin6 (MITI Non-Linear Model):   0.9001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5769
 Ready Biodegradability Prediction:   YES

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.41 Pa (0.0181 mm Hg)
  Log Koa (Koawin est  ): 6.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  8.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-005 
       Mackay model           :  9.94E-005 
       Octanol/air (Koa) model:  6.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0526 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.527 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.38
      Log Koc:  1.287 

 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 = 0.268 (BCF = 1.854)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2866  hours   (119.4 days)
    Half-Life from Model Lake : 3.137E+004  hours   (1307 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.27            15.1         1000       
   Water     38.9            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0835          3.24e+003    0          
     Persistence Time: 412 hr




                    

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