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2,4,6-Trinitrotoluene
118-96-7 | DTXSID7024372

Searched by Approved Name: Found 1 result for '2,4,6-Trinitrotoluene'.

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Intrinsic Properties

Molecular Formula: C7H5N3O6

Average Mass: 227.132 g/mol

Monoisotopic Mass: 227.017835 g/mol

Structural Identifiers

IUPAC Name: 2-Methyl-1,3,5-trinitrobenzene

SMILES: CC1=C(C=C(C=C1[N+]([O-])=O)[N+]([O-])=O)[N+]([O-])=O

InChI String: InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3

InChIKey: SPSSULHKWOKEEL-UHFFFAOYSA-N

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Structural Skeleton Full Structure

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Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID7024372 (accessed July 16, 2018), 2,4,6-Trinitrotoluene

Data Quality

Level 1:Expert curated, highest confidence in accuracy and consistency of unique chemical identifiers

Level 2:Expert curated, unique chemical identifiers using multiple sources

Level 3:Programmatically curated from high quality EPA source, unique chemical identifiers have no conflicts in ChemID and PubChem

Level 4:Programmatically curated from ChemID, unique chemical identifiers have no conflicts in PubChem

Level 5:Programmatically curated from ACToR or PubChem, unique chemical identifiers with low confidence, single public source

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

1.60 (1)

1.81 (5)

-

1.79

1.60

1.53 to 2.05

-

Water Solubility

5.72e-04 (1)

4.00e-03 (4)

-

1.90e-03

5.72e-04

6.17e-04 to 1.16e-02

mol/L

Density

-

1.63 (2)

-

1.63

-

1.61 to 1.65

g/cm^3

Flash Point

-

170 (2)

-

170

-

167 to 173

°C

Melting Point

80.1 (4)

115 (4)

80.1

115

80.0 to 80.1

105 to 124

°C

Boiling Point

240 (2)

332 (5)

240

331

240

304 to 365

°C

Surface Tension

-

72.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

137 (1)

- - - -

mW/(m*K)

Vapor Pressure

8.02e-06 (1)

5.38e-05 (4)

-

1.24e-05

8.02e-06

7.53e-06 to 1.83e-04

mmHg

Viscosity

-

6.82 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.98 (1)

- - - - -

Henry's Law

-

4.99e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

50.7 (1)

- - - -

cm^3

Molar Volume

-

141 (1)

- - - -

cm^3

Polarizability

-

20.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.60 (1)

-

1.60

Predicted

1.81 (5)

1.79

1.53 to 2.05

Experimental

Source

Result

PhysPropNCCT

1.60

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.99

Not Available

Not Available

NICEATM

2.05

Not Available

Available

ACD/Labs Consensus

1.79

Not Available

Not Available

ACD/Labs

1.68

Not Available

Not Available

OPERA

1.53

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

5.72e-04 (1)

-

5.72e-04

Predicted

4.00e-03 (4)

1.90e-03

6.17e-04 to 1.16e-02

Experimental

Source

Result

PhysPropNCCT

5.72e-04 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.43e-03 mol/L

Not Available

Not Available

NICEATM

1.16e-02 mol/L

Not Available

Available

OPERA

6.17e-04 mol/L

OPERA Model Report

Available

TEST

1.37e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.63 (2)

1.63

1.61 to 1.65

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61 g/cm^3

Not Available

Not Available

TEST

1.65 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

170 (2)

170

167 to 173

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

167 °C

Not Available

Not Available

TEST

173 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

80.1 (4)

80.1

80.0 to 80.1

Predicted

115 (4)

115

105 to 124

Boiling Point

Average

Median

Range

Experimental

240 (2)

240

240

Predicted

332 (5)

331

304 to 365

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

240 °C

NIOSH

240 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

365 °C

Not Available

Not Available

NICEATM

318 °C

Not Available

Available

ACD/Labs

339 °C

Not Available

Not Available

OPERA

304 °C

OPERA Model Report

Available

TEST

331 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

72.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

72.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

137 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

137 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental

8.02e-06 (1)

-

8.02e-06

Predicted

5.38e-05 (4)

1.24e-05

7.53e-06 to 1.83e-04

Experimental

Source

Result

PhysPropNCCT

8.02e-06 mmHg

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.30e-05 mmHg

Not Available

Available

ACD/Labs

1.83e-04 mmHg

Not Available

Not Available

OPERA

1.18e-05 mmHg

OPERA Model Report

Available

TEST

7.53e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.82 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.98

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.99e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.99e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

50.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

141 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

141 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

300 (2)

-

300

-

177 to 423

L/kg

Atmos. Hydroxylation Rate

-

8.63e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.89 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.70e-01 (1)

- - - -

days

Bioaccumulation Factor

-

2.92 (1)

- - - - -

Bioconcentration Factor

9.77 (1)

7.94 (5)

-

5.28

9.77

2.92 to 18.5

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

300 (2)

300

177 to 423

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

177 L/kg

Not Available

Not Available

OPERA

423 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.63e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.63e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.89 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.89 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.70e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.70e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

2.92 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.92

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental

9.77 (1)

-

9.77

Predicted

7.94 (5)

5.28

2.92 to 18.5

Experimental

Source

Result

PhysPropNCCT

9.77

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.92

Not Available

Not Available

EPISUITE

5.28

Not Available

Not Available

NICEATM

18.5

Not Available

Available

OPERA

9.16

OPERA Model Report

Available

TEST

3.84

TEST Report

Not Available

Found 35 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,4,6-Trinitrotoluene
2-Methyl-1,3,5-trinitrobenzene
Benzene, 2-methyl-1,3,5-trinitro-
118-96-7 Active CAS-RN
TNT
2-methyl-1,3,5-trinitrobenzene
Benzene, 2-methyl-1,3,5-trinitro-
1-Methyl-2,4,6-trinitrobenzene
2,4,6-trinitrotolueno
2,4,6-Trinitrotoluol
4-Methyl-1,3,5-trinitrobenzene
Gradetol
NSC 36949
sym-Trinitrotoluene
sym-Trinitrotoluol
Toluene, 2,4,6-trinitro-
TOLUENE, TRINITRO-
Trinitrotoluene
Trotyl oil
UN 0209
UN 1356
UN3366
EINECS 204-289-6
NCI-C56155
alpha-TNT
2,4,6-Trinitrotolueen
TNT-tolite
Trojnitrotoluen
UNII-H43RF5TRM5 FDA Registry Number
Trinitrotoluen
Trinitrotoluol
Tritol
Trotyl
s-Trinitrotoluol
s-trinitrotoluene
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

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Executive Summary

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