ChemSpider 2D Image | XM8330200 | C5H4O2S


  • Molecular FormulaC5H4O2S
  • Average mass128.149 Da
  • Monoisotopic mass127.993202 Da
  • ChemSpider ID10250

More details:

Featured data source

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

208-423-4 [EINECS]
2-Thenoic Acid
2-Thiophencarbonsäure [German] [ACD/IUPAC Name]
2-Thiophenecarboxylic acid [ACD/Index Name] [ACD/IUPAC Name]
2-Thiophenic acid
527-72-0 [RN]
Acide 2-thiophènecarboxylique [French] [ACD/IUPAC Name]
a-Thiophenecarboxylic Acid
thiofuroic acid
Thiophene-2-carboxylic acid

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

MFCD00005437 [DBID]
88990_FLUKA [DBID]
AI3-16118 [DBID]
AIDS018340 [DBID]
AIDS-018340 [DBID]
BRN 0110150 [DBID]
C21 [DBID]
nchembio831-compF1 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      White Powder Novochemy [NC-30288]
    • Safety:

      20/21/36/37/39 Novochemy [NC-30288]
      22-36/37/38 Alfa Aesar A12514
      26-36/37 Alfa Aesar A12514
      36/37/38 Novochemy [NC-30288]
      GHS07 Biosynth W-105797
      GHS07; GHS09 Novochemy [NC-30288]
      H302-H315-H319-H335 Alfa Aesar A12514
      H315; H319; H335 Biosynth W-105797
      H332; H403 Novochemy [NC-30288]
      Harmful/Irritant/Keep Cold SynQuest 6H21-1-02
      IRRITANT Matrix Scientific 074924
      Irritant SynQuest 6H21-1-02
      P261; P305+P351+P338 Biosynth W-105797
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12514
      P332+P313; P305+P351+P338 Novochemy [NC-30288]
      R52/53 Novochemy [NC-30288]
      Warning Alfa Aesar A12514
      Warning Biosynth W-105797
      Warning Novochemy [NC-30288]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12514
      Xi Abblis Chemicals AB1001208
    • Chemical Class:

      A thiophenecarboxylic acid in which the carboxy group is located at position 2. ChEBI CHEBI:71241
  • Gas Chromatography
    • Retention Index (Kovats):

      1151 (estimated with error: 89) NIST Spectra mainlib_341152, replib_52474, replib_230422
    • Retention Index (Normal Alkane):

      1199 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 527720; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      2147 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 527720; Active phase: Supelcowax-10; Data type: Normal alkane RI; Authors: Jung, E.-J.; Kim, J.-P.; Cho, J.-E.; Lee, J.-W.; Lee, Y.-B.; Kim, W.-J., effect of extraction solvent on volatile compounds of garlic oleoresin, J. Korean Soc. Food Sci. Nutr., 30(6), 2001, 1033-1037.) NIST Spectra nist ri

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

Density: 1.4±0.1 g/cm3
Boiling Point: 260.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 117.8±19.8 °C
Index of Refraction: 1.607
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.01
ACD/LogD (pH 7.4): -1.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 66 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 91.4±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) =  1.69
    Log Kow (Exper. database match) =  1.57
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00158  (Modified Grain method)
    MP  (exp database):  129.5 deg C
    Subcooled liquid VP: 0.0176 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):  4266
       log Kow used: 1.57 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7500 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3907.4 mg/L
    Wat Sol (Exper. database match) =  7500.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.89E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.245E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.57  (exp database)
  Log Kaw used:  -5.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.188
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8634
   Biowin2 (Non-Linear Model)     :   0.9737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0039  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6706  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7325
   Biowin6 (MITI Non-Linear Model):   0.8364
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8154
 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):  2.35 Pa (0.0176 mm Hg)
  Log Koa (Koawin est  ): 7.188
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E-006 
       Octanol/air (Koa) model:  3.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.62E-005 
       Mackay model           :  0.000102 
       Octanol/air (Koa) model:  0.000303 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0487 E-12 cm3/molecule-sec
      Half-Life =     2.642 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.857
      Log Koc:  0.895 

 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: 1.57 (expkow database)

 Volatilization from Water:
    Henry LC:  5.89E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.125E+004  hours   (468.9 days)
    Half-Life from Model Lake : 1.229E+005  hours   (5119 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  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       0.937           63.4         1000       
   Water     30.2            360          1000       
   Soil      68.8            720          1000       
   Sediment  0.0745          3.24e+003    0          
     Persistence Time: 574 hr


Click to predict properties on the Chemicalize site