InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H

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Search term: GHMLBKRAJCXXBS-UHFFFAOYAB
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ChemSpider ID:	4878
Empirical Formula:	C₆H₆O₂
Molecular Weight:	110.1106
Nominal Mass:	110 Da
Average Mass:	110.1106 Da
Monoisotopic Mass:	110.036779 Da

Quick Links: Permalink Similar Isomers Wikibox

Systematic Name:

benzene-1,3-diol

SMILES:

Oc1cccc(O)c1 Copy

InChI:

InChI=1/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H Copy

InChIKey:

GHMLBKRAJCXXBS-UHFFFAOYAB

Std. InChI:

InChI=1S/C6H6O2/c7-5-2-1-3-6(8)4-5/h1-4,7-8H Copy

Std. InChIKey:

GHMLBKRAJCXXBS-UHFFFAOYSA-N

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Patents

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Articles

Links & Reference
PubMed
Open/Free Access Articles

Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices , J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493

[DOI: 10.1021/ci000392t]

The molecular weight and electrotopological E-state indices were used to estimate by Artificial Neural Networks aqueous solubility for a diverse set of 1291 organic compounds. The neural network with 33-4-1 neurons provided highly predictive results with r2 = 0.91 and RMS = 0.62.

E. L. Willighagen, H. M. G. W. Denissen, R. Wehrens, and L. M. C. Buydens. On the Use of 1H and 13C 1D NMR Spectra as QSPR Descriptors , J. Chem. Inf. Model., 46 (2), 487-494, 2006

[PubMed: 16562976] [DOI: 10.1021/ci050282s]

Supplemental InformationDisclaimer

User Data

experimental physchem properties

Melting Point: 109-111

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 109-111

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

units:

Melting Point: 111 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

units:

Boiling Point: 280-281

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 280-281

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Boiling Point: 531F

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Boiling Point: 277-281

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units: °C

Boiling Point: 281 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

units:

Flash Point: 171(339F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 171(339F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

units:

Flash Point: 261F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

units:

Specific Gravity: 1.272

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.272

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.27

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

logP: 0.80

No description available

Solubility: Soluble in water, alcohol, ether, and glycerol

No description available

Solubility: 0.81

No description available

Solubility: 110%

No description available

Ionization Potential: 8.63 eV

No description available

instrument:
- manufacturer:
- model:
conditions:
- temperature:
- pressure:
- pH:
units:

miscellaneous

Appearance: White needle-like crystals

Visual appearance of the given substance.

Appearance: White needles, plates, crystals, flakes, or powder with a faint odor. [Note: Turns pink on exposure to air or light, or contact with iron.]

Visual appearance of the given substance.

Appearance: crystals or powder

Visual appearance of the given substance.

Stability: Stable. Incompatible with strong oxidizing agents. May discolouron exposure to air or light.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-MUS LD50 200 mg kg-1, ORL-RAT LD50 301 mg kg-1, SKN-RBT LD50 3360 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: DANGER: POISON, cancer risk, causes cyanosis, irritation

See Chemical Safety

Safety: DANGER: POISON, cancer risk, causes cyanosis, irritation

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water wash immediately Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

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

No description available

Target Organs: Eyes, skin, respiratory system, cardiovascular system, central nervous system, blood, spleen, liver, kidneys

No description available

Incompatibilities and Reactivities: Acetanilide, albumin, alkalis, antipyrine, camphor, ferric salts, menthol, spirit nitrous ether, strong oxidizers & bases [Note: Hygroscopic (i.e., absorbs moisture from the air).]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash

No description available

Exposure Limits: NIOSH REL : TWA 10 ppm (45 mg/m 3 ) ST 20 ppm (90 mg/m 3 ) OSHA PEL ?: none

No description available

Names and Synonyms

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

1,3-benzenediol

1,3-benzenediol, homopolymer

Benzol-1,3-diol

Polybenzene-1,3-diol

RESO

Resorcinol [Wiki]

RS 11H

RS 11L

.alpha.-Resorcinol

1,3-Dihydroxybenzene

1,3-Dihydroxybenzol

108-46-3 [RN]

203-585-2 [EINECS/ELINCS]

26982-54-7 [RN]

3-Benzenediol; m-Benzenediol; 1

3-Dihydroxybenzene; m-Dihydroxybenzene; 3-Hydroxyphenol; m-Hydroxyphenol

3-Hydroxycyclohexadien-1-one

3-Hydroxyphenol

40248-84-8 [RN]

4-06-00-05658 (Beilstein Handbook Reference) [Beilstein]

6025-45-2 [RN]

906905 [Beilstein]

Acnomel

Benzene, 1,3-dihydroxy-

Benzene, m-dihydroxy-

BENZENE,1,3-DIHYDROXY RESORCINOL

Benzene-1,3-diol

C.I. Developer 4

C.I. Oxidation Base 31

C031389

Developer O

Developer R

Developer RS

developer RS

deveopler R

Dihydroxybenzol

Durafur developer G

Eskamel

Fouramine RS

Fourrine 79

Fourrine EW

m-Benzenediol

m-dihydroxybenzene

m-Dioxybenzene

m-Hydroquinone

m-hydroxyphenol

Nako TGG

Pelagol Grey RS

Pelagol RS

Phenol, m-hydroxy-

POLYRESORCINOL

RCO

Resorcin [Wiki]

Resorcin (JAN)

Resorcin (TN)

Resorcin.

Resorcine

Resorcine, technical

Resorcino

Resorcinol (USP)

Resorcinol [UN2876] [Poison]

resorcinol disodium salt

Resorcinol, homopolymer

resorcinol, monocopper (2+) salt

Resorcinolum

Resorzin

Rezamid

Sulforcin

Database ID(s)

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

16101_RIEDEL

307521_ALDRICH

398047_SIAL

83601_FLUKA

AI3-03996

AIDS017766

AIDS-017766

bmse000415

BRN 0906905

C.I. 76505

C01751

c0265

Caswell No. 723

CCRIS 4052

CHEBI:27810

D00133

DivK1c_000041

EPA Pesticide Chemical Code 071401

FEMA No. 3589

HSDB 722

KBio1_000041

KBio2_000653

KBio2_003221

KBio2_005789

KBio3_001810

KBioGR_001399

KBioSS_000653

LS-464

MFCD00002269

NCGC00091501-01

NCI-C05970

NCIOpen2_003867

NINDS_000041

NSC 1571

NSC1571

R5645_SIAL

RCRA waste no. U201

RCRA waste number U201

SPBio_001379

Spectrum_000173

Spectrum2_001310

Spectrum3_000895

Spectrum4_000990

UN2876

W358908_ALDRICH

ZINC00002028

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	0.76	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.76	ACD/LogD (pH 7.4):	0.76
ACD/BCF (pH 5.5):	2.23	ACD/BCF (pH 7.4):	2.21
ACD/KOC (pH 5.5):	61.8	ACD/KOC (pH 7.4):	61.26
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	2	Polar Surface Area:	18.46 Å²
Index of Refraction:	1.612	Molar Refractivity:	30.01 cm³
Molar Volume:	86.2 cm³	Polarizability:	11.89 10^-24cm³
Surface Tension:	57.1 dyne/cm	Density:	1.275 g/cm³
Flash Point:	131.9 °C	Enthalpy of Vaporization:	53.96 kJ/mol
Boiling Point:	280 °C at 760 mmHg	Vapour Pressure:	0.00229 mmHg at 25°C

                    
 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

Royal Society of Chemistry

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