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ChemSpider 2D Image | Resorcinol | C6H6O2

Resorcinol

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID4878

More details:



Featured data source



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

1,3-Benzenediol [ACD/Index Name]
1,3-dihydroxybenzene
108-46-3 [RN]
203-585-2 [EINECS]
Benzol-1,3-diol
Resorcin [German] [ACD/IUPAC Name]
Resorcino
Resorcinol [ACD/IUPAC Name] [USP] [Wiki]
Résorcinol [French] [ACD/IUPAC Name]
More...

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

3589 [DBID]
MFCD00002269 [DBID]
UNII:YUL4LO94HK [DBID]
VG9625000 [DBID]
YUL4LO94HK [DBID]
16101_RIEDEL [DBID]
307521_ALDRICH [DBID]
398047_SIAL [DBID]
83601_FLUKA [DBID]
AI3-03996 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      crystals or powder OU Chemical Safety Data (No longer updated) More details
      White needle-like crystals Food and Agriculture Organization of the United Nations Resorcinol
      White needles, plates, crystals, flakes, or powder with a faint odor. [Note: Turns pink on exposure to air or light, or contact with iron.] NIOSH VG9625000
    • Stability:

      Stable. Incompatible with strong oxidizing agents. May discolouron exposure to air or light. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      Organic Compound; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound Toxin, Toxin-Target Database T3D4580
      ORL-MUS LD50 200 mg kg-1, ORL-RAT LD50 301 mg kg-1, SKN-RBT LD50 3360 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      22-36/38-50 Alfa Aesar 36248, A13080
      26-61 Alfa Aesar 36248, A13080
      6.1 Alfa Aesar 36248, A13080
      DANGER: POISON, cancer risk, causes cyanosis, irritation Alfa Aesar 36248, A13080
      GHS07; GHS09 Biosynth Q-201666
      H302; H315; H319; H400 Biosynth Q-201666
      H400-H302-H315-H319 Alfa Aesar 36248, A13080
      P273; P305+P351+P338 Biosynth Q-201666
      P280h-P273-P305+P351+P338-P308+P313-P410-P501a Alfa Aesar 36248, A13080
      Safety glasses, adequate ventilation. OU Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 36248, A13080
      Warning Biosynth Q-201666
      Xn,N Abblis Chemicals AB1009335
    • First-Aid:

      Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH VG9625000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH VG9625000
    • Symptoms:

      Irritation eyes, skin, nose, throat, upper respiratory system; methemoglobinemia; cyanosis, convulsions; restlessness, bluish skin, increased heart rate, dyspnea (breathing difficulty); dizziness, dro wsiness, hypothermia, hematuria (blood in the urine); spleen, kidney, liver changes; dermatitis NIOSH VG9625000
    • Target Organs:

      Antibacterial TargetMol T0931
      Eyes, skin, respiratory system, cardiovascular system, central nervous system, blood, spleen, liver, kidneys NIOSH VG9625000
    • Incompatibility:

      Acetanilide, albumin, alkalis, antipyrine, camphor, ferric salts, menthol, spirit nitrous ether, strong oxidizers & bases [Note: Hygroscopic (i.e., absorbs moisture from the air).] NIOSH VG9625000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash NIOSH VG9625000
    • Exposure Limits:

      NIOSH REL : TWA 10 ppm (45 mg/m 3 ) ST 20 ppm (90 mg/m 3 ) OSHA PEL ?: none NIOSH VG9625000
    • Chemical Class:

      A benzenediol that is benzene dihydroxylated at positions 1 and 3. ChEBI CHEBI:27810, https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:27810
    • Bio Activity:

      Microbiology & Virology TargetMol T0931
      Others MedChem Express HY-B0907
      Others TargetMol T0931
      Resorcinol is an antiseptic and a disinfectant, and a chemical intermediate for the production of many other pharmaceuticals?is used to treat acne, seborrheic dermatitis, eczema, psoriasis, and other skin disorders. MedChem Express HY-B0907
  • Gas Chromatography
    • Retention Index (Kovats):

      1122 (estimated with error: 70) NIST Spectra mainlib_228485, replib_379168, replib_151163, replib_290637
      1368 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2.9 m; Column type: Packed; CAS no: 108463; Active phase: SE-30; Substrate: Chromosorb W HMDS (80-100 mesh); Data type: Kovats RI; Authors: Grzybowski, J.; Lamparczyk, H.; Nasal, A.; Radecki, A., Relationship between the retention indices of phenols on polar and non-polar stationary phases, J. Chromatogr., 196, 1980, 217-223.) NIST Spectra nist ri
      1379 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 180 C; CAS no: 108463; Active phase: OV-1; Substrate: Chromosorb W HMDS (100-120 mesh); Data type: Kovats RI; Authors: Radecki, A.; Grzybowski, J., Linear relationship between retention indices and chemical structure of phenols, J. Chromatogr., 152, 1978, 211-213.) NIST Spectra nist ri
      1376 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 108463; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri
    • Retention Index (Lee):

      219.64 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108463; Active phase: Polydimethyl siloxanes; Data type: Lee RI; Authors: Eckel, W.P.; Kind, T., Use of boiling point-Lee retention index correlation for rapid review of gas chromatography-mass spectrometry data, Anal. Chim. Acta., 494, 2003, 235-243.) NIST Spectra nist ri
      213.5 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 108463; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      216.79 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 108463; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1368 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 108463; Active phase: SE-30; Data type: Normal alkane RI; Authors: Peterson, K.L., Counter-Propagation Neural Networks in the Modeling and Prediction of Kovats Indices for Substituted Phenols, Anal. Chem., 64(4), 1992, 379-386.) NIST Spectra nist ri
    • Retention Index (Linear):

      2976 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 108463; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) NIST Spectra nist ri
      2996 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.259 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 240 C; Start time: 3 min; CAS no: 108463; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Suarez, M.; Duque, C.; Wintoch, H.; Schreier, P., Glycosidically bound aroma compounds from the pulp and the peelings of lulo fruit (Solanum vestissimum D.), J. Agric. Food Chem., 39, 1991, 1643-1645.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 280.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 131.9±12.8 °C
Index of Refraction: 1.612
Molar Refractivity: 30.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.87
ACD/BCF (pH 5.5): 2.69
ACD/KOC (pH 5.5): 70.61
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.66
ACD/KOC (pH 7.4): 69.99
Polar Surface Area: 40 Å2
Polarizability: 11.9±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 86.3±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) =  1.03
    Log Kow (Exper. database match) =  0.80
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00012  (Modified Grain method)
    MP  (exp database):  111 deg C
    BP  (exp database):  280 deg C
    VP  (exp database):  4.89E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.00347 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.571e+004
       log Kow used: 0.80 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  7.17e+005 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1003e+005 mg/L
    Wat Sol (Exper. database match) =  717000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.83E-011  atm-m3/mole
   Group Method:   8.10E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.028E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.80  (exp database)
  Log Kaw used:  -8.623  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9267
   Biowin2 (Non-Linear Model)     :   0.9631
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0686  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7683  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5459
   Biowin6 (MITI Non-Linear Model):   0.6909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6158
 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):  0.463 Pa (0.00347 mm Hg)
  Log Koa (Koawin est  ): 9.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48E-006 
       Octanol/air (Koa) model:  0.00065 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000234 
       Mackay model           :  0.000518 
       Octanol/air (Koa) model:  0.0494 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2800 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000376 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  434
      Log Koc:  2.638 

 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: 0.80 (expkow database)

 Volatilization from Water:
    Henry LC:  8.1E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.585E+006  hours   (3.16E+005 days)
    Half-Life from Model Lake : 8.274E+007  hours   (3.448E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00183         1.28         1000       
   Water     36.1            360          1000       
   Soil      63.8            720          1000       
   Sediment  0.07            3.24e+003    0          
     Persistence Time: 595 hr




                    

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