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ChemSpider 2D Image | 2-Formylpyridine | C6H5NO

2-Formylpyridine

  • Molecular FormulaC6H5NO
  • Average mass107.110 Da
  • Monoisotopic mass107.037117 Da
  • ChemSpider ID13635

More details:






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

1121-60-4 [RN]
214-333-6 [EINECS]
2-Formyl pyridine [Wiki]
2-Formylpyridine [Wiki]
2-Picolinaldehyde
2-Picolinealdehyde
2-Pyridaldehyde
2-Pyridincarbaldehyd [German] [ACD/IUPAC Name]
2-Pyridinecarbaldehyde [ACD/IUPAC Name]
2-Pyridinecarbaldéhyde [French] [ACD/IUPAC Name]
More...

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

MFCD00006290 [DBID]
AI3-33230 [DBID]
CCRIS 4693 [DBID]
NSC 8951 [DBID]
NSC8951 [DBID]
P62003_ALDRICH [DBID]
ZINC00158582 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-11187] , [NC-32227]
    • Safety:

      20/21/22 Novochemy [NC-11187] , [NC-32227]
      20/21/36/37/39 Novochemy [NC-11187] , [NC-32227]
      22-23-37/38-41-43-51/53 Alfa Aesar A11391
      24-26-36/37/39-45-61 Alfa Aesar A11391
      6.1 Alfa Aesar A11391
      Danger Alfa Aesar A11391
      Danger Biosynth Q-101278
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar A11391
      GHS02; GHS07 Biosynth Q-101278
      GHS07; GHS09 Novochemy [NC-11187] , [NC-32227]
      H226; H302; H315; H319; H335 Biosynth Q-101278
      H330-H318-H302-H315-H317-H335-H411 Alfa Aesar A11391
      H332; H403 Novochemy [NC-11187] , [NC-32227]
      P260-P304+P340-P305+P351+P338-P320-P330-P405-P501a Alfa Aesar A11391
      P261; P305+P351+P338 Biosynth Q-101278
      P305+P351+P338; P376; P270 Novochemy [NC-11187] , [NC-32227]
      R52/53 Novochemy [NC-32227]
      TOXIC Matrix Scientific 075769
      Toxic/Harmful/Irritant/Corrosive/Air Sensitive/Light Sensitive/Keep Cold/Store under Argon SynQuest 4H15-1-X7, 59434
      Warning Novochemy [NC-11187] , [NC-32227]
      Xn Novochemy [NC-11187]
    • Chemical Class:

      A pyridinecarbaldehyde that is pyridine in which the hydrogen at position 2 is replaced by a formyl group. ChEBI CHEBI:73012
  • Gas Chromatography
    • Retention Index (Kovats):

      976 (estimated with error: 89) NIST Spectra mainlib_230448, replib_134102, replib_151640
      968 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 110 C; CAS no: 1121604; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri
      1570 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 150 C; CAS no: 1121604; Active phase: PEG-40M; Carrier gas: He; Phase thickness: 0.4 um; Data type: Kovats RI; Authors: Terenina, M.B.; Zhuravieva, I.L.; Golovnya, R.V., Peculiar features of sorption of positional isomers of formyl-, acetyl-, and aminopyridines in capillary gas-liquid chromatography, Russ. Chem. Bull. (Engl. Transl.), 46(1), 1997, 86-89, In original 91-94.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 180.2±13.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.6±3.0 kJ/mol
Flash Point: 54.4±0.0 °C
Index of Refraction: 1.573
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.35
ACD/BCF (pH 5.5): 1.09
ACD/KOC (pH 5.5): 36.88
ACD/LogD (pH 7.4): 0.36
ACD/BCF (pH 7.4): 1.11
ACD/KOC (pH 7.4): 37.49
Polar Surface Area: 30 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 46.6±3.0 dyne/cm
Molar Volume: 94.3±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) =  0.52
    Log Kow (Exper. database match) =  0.44
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.965  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  180 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.681e+004
       log Kow used: 0.44 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.4497e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.76E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.905E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.44  (exp database)
  Log Kaw used:  -6.143  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.583
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8266
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7706  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8043
   Biowin6 (MITI Non-Linear Model):   0.9000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2180
 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):  117 Pa (0.877 mm Hg)
  Log Koa (Koawin est  ): 6.583
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.57E-008 
       Octanol/air (Koa) model:  9.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.27E-007 
       Mackay model           :  2.05E-006 
       Octanol/air (Koa) model:  7.52E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.0657 E-12 cm3/molecule-sec
      Half-Life =     0.627 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.521 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.49E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.67
      Log Koc:  1.514 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.44 (expkow database)

 Volatilization from Water:
    Henry LC:  1.76E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.443E+004  hours   (1435 days)
    Half-Life from Model Lake : 3.757E+005  hours   (1.565E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.334           15           1000       
   Water     39.2            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0736          3.24e+003    0          
     Persistence Time: 522 hr




                    

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