InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H

Inherent Properties, Identifiers and References

ChemSpider ID:	1448
Empirical Formula:	C₆H₄N₂O₅
Molecular Weight:	184.1064
Nominal Mass:	184 Da
Average Mass:	184.1064 Da
Monoisotopic Mass:	184.012021 Da

Systematic Name:

2,4-dinitrophenol

SMILES:

O=[N+]([O-])c1cc(ccc1O)[N+]([O-])=O Copy

InChI:

InChI=1/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H Copy

InChIKey:

UFBJCMHMOXMLKC-UHFFFAOYAV

Std. InChI:

InChI=1S/C6H4N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h1-3,9H Copy

Std. InChIKey:

UFBJCMHMOXMLKC-UHFFFAOYSA-N

Wikipedia Article(s)License

Patents

Articles

Focused Libraries

Supplemental InformationDisclaimer

User Data

experimental physchem properties

Melting Point: 106-108(dry)

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: 108 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

Boiling Point: 113 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

miscellaneous

Appearance: yellow powder or crystals

Visual appearance of the given substance.

Stability: Stable. Combustible.

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

Toxicity: ORL-RAT LD50 30 mg kg-1, IPR-RAT LD50 20 mg kg-1, SCU-RAT LD50 25 mg kg-1, ORL-MUS LD50 45 mg kg-1, IVN-DOG LD50 15 mg kg-1, SKN-GPG LD50 700 mg kg-1, ORL-BWD LD50 13 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: FLAMMABLE, POISON, severe irritant

See Chemical Safety

Safety: Safety glasses, gloves, good ventilation.

See Chemical Safety

Source: synthetic

No description available

Drug Status: Martindale 28

No description available

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	1.74	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	0.27	ACD/LogD (pH 7.4):	-1.21
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	7.19	ACD/KOC (pH 7.4):	1
#H bond acceptors:	7	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	100.87 Å²
Index of Refraction:	1.66	Molar Refractivity:	41.22 cm³
Molar Volume:	111.5 cm³	Polarizability:	16.34 10^-24cm³
Surface Tension:	79.6 dyne/cm	Density:	1.65 g/cm³
Flash Point:	142.8 °C	Enthalpy of Vaporization:	57.51 kJ/mol
Boiling Point:	312.1 °C at 760 mmHg	Vapour Pressure:	0.000294 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.73
    Log Kow (Exper. database match) =  1.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-005  (Modified Grain method)
    MP  (exp database):  115.5 deg C
    VP  (exp database):  3.90E-04 mm Hg at 20 deg C
    Subcooled liquid VP: 0.00306 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1971
       log Kow used: 1.67 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2790 mg/L (20 deg C)
        Exper. Ref:  SCHWARZENBACH,RP ET AL (1988)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  911.18 mg/L
    Wat Sol (Exper. database match) =  2790.00
       Exper. Ref:  SCHWARZENBACH,RP ET AL (1988)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.76E-008  atm-m3/mole
   Group Method:   4.55E-011  atm-m3/mole
   Exper Database: 8.60E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (exp database)
  Log Kaw used:  -5.454  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.124
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1656
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5095  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4050  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1219
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2024
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.408 Pa (0.00306 mm Hg)
  Log Koa (Koawin est  ): 7.124
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  3.27E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000266 
       Mackay model           :  0.000588 
       Octanol/air (Koa) model:  0.000261 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.6606 E-12 cm3/molecule-sec
      Half-Life =    16.192 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000427 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  363.8
      Log Koc:  2.561 

 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 = 0.586 (BCF = 3.854)
       log Kow used: 1.67 (expkow database)

 Volatilization from Water:
    Henry LC:  8.6E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       9239  hours   (385 days)
    Half-Life from Model Lake : 1.009E+005  hours   (4204 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.781           389          1000       
   Water     31.1            900          1000       
   Soil      68              1.8e+003     1000       
   Sediment  0.0878          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

MeSH