Phenol, 2-methyl, 4,6-dinitro-

Formula: C₇H₆N₂O₅
Molecular weight: 198.1329
IUPAC Standard InChI: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
IUPAC Standard InChIKey: ZXVONLUNISGICL-UHFFFAOYSA-N
CAS Registry Number: 534-52-1
Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript.
Other names: o-Cresol, 4,6-dinitro-; Antinonin; Antinonnin; Arborol; Degrassan; Dekrysil; Detal; Dillex; Dinitro; Dinitro-o-cresol; Dinitrocresol; Dinitrodendtroxal; Dinitrol; Dinoc; Dinurania; Ditrosol; Dn; Dnoc; Effusan; Effusan 3436; Elgetol; Elgetol 30; Elipol; Extrar; Hedolit; Hedolite; K III; K IV; Kresamone; Krezotol 50; Lipan; Nitrofan; Prokarbol; Rafex; Rafex 35; Raphatox; Sandolin; Sandolin A; Selinon; Sinox; Winterwash; 2-Methyl-4,6-dinitrophenol; 2,4-Dinitro-6-methylphenol; 3,5-Dinitro-2-hydroxytoluene; 4,6-Dinitro-o-cresol; 6-Methyl-2,4-dinitrophenol; Capsine; Dn-dry mix no. 2; Dnok; Dwunitro-o-krezol; DNC; Krenite; Le dinitrocresol-4,6; Nitrador; Trifocide; Zahlreiche bezeichnungen; 2,4-Dinitro-o-cresol; 4,6-Dinitro-o-cresolo; 4,6-Dinitro-o-kresol; 4,6-Dinitrokresol; Chemsect DNOC; C.I. 10310; Detol; DINOK; ENT 154; Kresonite-E; Oranz viktoria; RCRA Waste number P047; Trifrina; 4,6-Dinitro-2-methylphenol; 4,6-Dinitrocresol; 4,6-DNOC; Dinitrosol; Elgetox; Flavin-Sandoz
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Phase change data

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Data compiled as indicated in comments:
TRC - Thermodynamics Research Center, NIST Boulder Laboratories, Chris Muzny director
AC - William E. Acree, Jr., James S. Chickos

Quantity	Value	Units	Method	Reference	Comment
T_fus	360.25	K	N/A	Donnelly, Drewes, et al., 1990	Uncertainty assigned by TRC = 0.2 K; TRC
T_fus	359.	K	N/A	Plato, 1972	Uncertainty assigned by TRC = 0.2 K; TRC

Enthalpy of fusion

Δ_fusH (kcal/mol)	Temperature (K)	Reference	Comment
4.639	359.3	Acree, 1991	AC

In addition to the Thermodynamics Research Center (TRC) data available from this site, much more physical and chemical property data is available from the following TRC products:

Gas Chromatography

Go To: Top, Phase change data, References, Notes

Data compiled by: NIST Mass Spectrometry Data Center, William E. Wallace, director

Kovats' RI, non-polar column, isothermal

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Column type	Active phase	Temperature (C)	I	Reference	Comment
Capillary	OV-1	160.	1564.	Erdmann, Rochholz, et al., 1992

Kovats' RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	HP-5	1634.6	Van Durme, Dewulf, et al., 2007	Program: not specified

Van Den Dool and Kratz RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	1624.	Rostad and Pereira, 1986	30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

Normal alkane RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	SE-54	1607.	Harland, Cumming, et al., 1986	He, 50. C @ 2. min, 8. K/min, 250. C @ 12. min; Column length: 25. m; Column diameter: 0.32 mm

Normal alkane RI, non-polar column, custom temperature program

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Column type	Active phase	I	Reference	Comment
Capillary	OV-1, SE-30, Methyl silicone, SP-2100, OV-101, DB-1, etc.	1617.	Waggott and Davies, 1984	Hydrogen; Column length: 50. m; Column diameter: 0.32 mm; Program: not specified
Other	Methyl Silicone	1617.	Ardrey and Moffat, 1981	Program: not specified

Lee's RI, non-polar column, temperature ramp

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Column type	Active phase	I	Reference	Comment
Capillary	DB-5	274.1	Donnelly, Abdel-Hamid, et al., 1993	30. m/0.32 mm/0.25 μm, He, 40. C @ 3. min, 8. K/min, 285. C @ 29.5 min
Capillary	DB-5	275.47	Rostad and Pereira, 1986	30. m/0.26 mm/0.25 μm, He, 50. C @ 4. min, 6. K/min, 300. C @ 20. min

References

Go To: Top, Phase change data, Gas Chromatography, Notes

Donnelly, Drewes, et al., 1990
Donnelly, J.R.; Drewes, L.A.; Johnson, R.L.; Munslow, W.D.; Knapp, K.K.; Sovocool, G.W., Purity and heat of fusion data for environmental standards as determined by differential scanning calorimetry, Thermochim. Acta, 1990, 167, 2, 155, https://doi.org/10.1016/0040-6031(90)80476-F . [all data]

Plato, 1972
Plato, C., DSC as a general method for determining purity and heat of fusion of high-purity organic chemicals, Anal. Chem., 1972, 44, 1531. [all data]

Acree, 1991
Acree, William E., Thermodynamic properties of organic compounds: enthalpy of fusion and melting point temperature compilation, Thermochimica Acta, 1991, 189, 1, 37-56, https://doi.org/10.1016/0040-6031(91)87098-H . [all data]

Erdmann, Rochholz, et al., 1992
Erdmann, F.; Rochholz, G.; Schütz, H., Retention-indices on OV-1 of approximately 170 commonly used pesticides, Mikrochim. Acta, 1992, 106, 3-6, 219-226, https://doi.org/10.1007/BF01242093 . [all data]

Van Durme, Dewulf, et al., 2007
Van Durme, J.; Dewulf, J.; Sysmans, W.; Leys, C.; Van Langenhove, H., Abatement and degradation pathways of toluene in indoor air by positive corona discharge, Chemosphere, 2007, 68, 10, 1821-1829, https://doi.org/10.1016/j.chemosphere.2007.03.053 . [all data]

Rostad and Pereira, 1986
Rostad, C.E.; Pereira, W.E., Kovats and Lee retention indices determined by gas chromatography/mass spectrometry for organic compounds of environmental interest, J. Hi. Res. Chromatogr. Chromatogr. Comm., 1986, 9, 6, 328-334, https://doi.org/10.1002/jhrc.1240090603 . [all data]

Harland, Cumming, et al., 1986
Harland, B.J.; Cumming, R.I.; Gillings, E., The Kovats indexes of some organic micropollutants on an SE54 capillary column, EUR, I Org. Micropollut. Aquat. Environ., 1986, EUR 10388, 123-127. [all data]

Waggott and Davies, 1984
Waggott, A.; Davies, I.W., Identification of organic pollutants using linear temperature programmed retention indices (LTPRIs) - Part II, 1984, retrieved from http://dwi.defra.gov.uk/research/completed-research/reports/dwi0383.pdf. [all data]

Ardrey and Moffat, 1981
Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 1981, 220, 3, 195-252, https://doi.org/10.1016/S0021-9673(00)81925-1 . [all data]

Donnelly, Abdel-Hamid, et al., 1993
Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 1993, 642, 1-2, 409-415, https://doi.org/10.1016/0021-9673(93)80106-I . [all data]

Notes

Go To: Top, Phase change data, Gas Chromatography, References

Symbols used in this document:

T_fus Fusion (melting) point

Δ_fusH Enthalpy of fusion
Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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