Furfural

Names and Identifiers

Names and Synonyms
Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

Furfural [Wiki]

2-furaldehyde

2-Furanaldehyd

2-furanaldehyde

2-Furancarboxaldehyde

2-Furanecarbaldéhyde

2-furfural

2-Furfuraldehyde

formylfuran

Furaldehyde [Wiki]

More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

185914_ALDRICH [DBID]

319910_SIAL [DBID]

48070_FLUKA [DBID]

MFCD00003229 [DBID]

W248908_ALDRICH [DBID]

W248924_ALDRICH [DBID]

Data supplied by datasources and users.

Experimental Physico-chemical Properties

Experimental Melting Point:

-38 deg C (-38 °C) Alfa Aesar

-36 C (-36 °C) (Oxford University Chemical Safety Data)

Experimental Boiling Point:

162 deg C (162 °C) Alfa Aesar

323 F (161.6667 °C) NIOSH

161-162 °C Food and Agriculture Organization of the United Nations

162 C (162 °C) (Oxford University Chemical Safety Data)

Experimental Ionization Potent:

9.21 Ev NIOSH
Experimental Vapor Pressure:

2 mmHg NIOSH

Experimental Flash Point:

60 deg C (60 °C) Alfa Aesar

(Liquid, Low) Alfa Aesar

140 F (60 °C) NIOSH

60 C (60 °C) (Oxford University Chemical Safety Data)

Experimental Freezing Point:

-34 F (-36.6667 °C) NIOSH

Experimental Refraction Index:

1.5261 Alfa Aesar

1.521-1.529 Food and Agriculture Organization of the United Nations

Experimental Solubility:

8% NIOSH

Miscellaneous

Appearance:

Colorless to amber liquid with an almond-like odor. [Note: Darkens in light and air.] NIOSH

colourless to reddish-brown oily liquid with almond odour (Oxford University Chemical Safety Data)

Colourless to yellow oily liquid which browns on storage, pungent, sweet, bread-like, caramellic, cinnamon-almond-like flavour, odour resembles benzaldehyde Food and Agriculture Organization of the United Nations

Stability:

Stable. Substances to be avoided include strong bases,strong oxidizing agents and strong acids. Flammable. (Oxford University Chemical Safety Data)

Toxicity:

http://ptcl.chem.ox.ac.uk/MSDS/GE/gentamicin sulfate.html (Oxford University Chemical Safety Data)

Safety:

DANGER: POISON, causes CNS effects, irritation Alfa Aesar

Safety glasses. Adequate ventilation. 5000 mg kg-1, IVN-RAT LD50 96 mg kg-1, IPR-RAT LD50 630 mg kg-1, SCU-GPG LD50 600 mg kg-1, SCU-MUS LD50 352 mg kg-1 (Oxford University Chemical Safety Data)

First-Aid:

Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH

Exposure Routes:

inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH
Symptoms:

Irritation eyes, skin, upper respiratory system; headache; dermatitis NIOSH
Target Organs:

Eyes, skin, respiratory system NIOSH

Incompatibility:

Strong acids, oxidizers, strong alkalis [Note: May polymerize on contact with strong acids or strong alkalis.] NIOSH

Personal Protection:

Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation NIOSH

Exposure Limits:

NIOSH REL : See Appendix D OSHA PEL ?: TWA 5 ppm (20 mg/m 3 ) [skin] NIOSH

Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.

ACD/LogP:	0.731	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.73	ACD/LogD (pH 7.4):	0.73
ACD/BCF (pH 5.5):	2.12	ACD/BCF (pH 7.4):	2.12
ACD/KOC (pH 5.5):	59.53	ACD/KOC (pH 7.4):	59.53
#H bond acceptors:	2	#H bond donors:	0
#Freely Rotating Bonds:	1	Polar Surface Area:	30.21 Å²
Index of Refraction:	1.515	Molar Refractivity:	25.305 cm³
Molar Volume:	83.894 cm³	Polarizability:	10.032 10^-24cm³
Surface Tension:	36.5740013122559 dyne/cm	Density:	1.145 g/cm³
Flash Point:	58.333 °C	Enthalpy of Vaporization:	39.837 kJ/mol
Boiling Point:	161.799 °C at 760 mmHg	Vapour Pressure:	2.23399996757507 mmHg at 25°C

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.83
    Log Kow (Exper. database match) =  0.41
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  143.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -29.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -36.5 deg C
    BP  (exp database):  161.7 deg C
    VP  (exp database):  2.21E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.358e+004
       log Kow used: 0.41 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.7e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  50738 mg/L
    Wat Sol (Exper. database match) =  77000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-005  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 3.37E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.475E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.41  (exp database)
  Log Kaw used:  -3.861  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9864
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0092  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9057  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8623
   Biowin6 (MITI Non-Linear Model):   0.9456
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6724
 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):  295 Pa (2.21 mm Hg)
  Log Koa (Koawin est  ): 4.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02E-008 
       Octanol/air (Koa) model:  4.58E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.68E-007 
       Mackay model           :  8.14E-007 
       Octanol/air (Koa) model:  3.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.4206 E-12 cm3/molecule-sec
      Half-Life =     0.286 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.430 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.91E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.71
      Log Koc:  1.248 

 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: 0.41 (expkow database)

 Volatilization from Water:
    Henry LC:  3.37E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      171.3  hours   (7.138 days)
    Half-Life from Model Lake :       1951  hours   (81.29 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            7.31         1000       
   Water     47.1            360          1000       
   Soil      51.8            720          1000       
   Sediment  0.0882          3.24e+003    0          
     Persistence Time: 337 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

Want to comment
on this record?

SMILES:

Std. InChI:

Std. InChIKey:

Names and Identifiers

ChemSpider Searches

Search ChemSpider for:

Search external sites for this structure:

Properties

Spectra

CIFs

Articles

Chemical Vendors

Data Sources

Wikipedia Article(s)

Patents

RSC Databases

Medical Subject Headings Classification

Pharmacological Links

Reactions