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2-Iodo-4-nitrotoluene
7745-92-8 | DTXSID60228162

Searched by CAS-RN: Found 1 result for '7745-92-8'.

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Intrinsic Properties

Molecular Formula: C7H6INO2

Average Mass: 263.034 g/mol

Monoisotopic Mass: 262.944320 g/mol

Structural Identifiers

IUPAC Name: 2-Iodo-1-methyl-4-nitrobenzene

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

InChI String: InChI=1S/C7H6INO2/c1-5-2-3-6(9(10)11)4-7(5)8/h2-4H,1H3

InChIKey: BUQSRXQJUZTIEW-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/DTXSID60228162 (accessed May 21, 2018), 2-Iodo-4-nitrotoluene

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.28 (5)

-

3.21

-

3.10 to 3.53

-

Water Solubility

-

5.60e-04 (4)

-

5.65e-04

-

3.02e-05 to 1.08e-03

mol/L

Density

-

1.92 (2)

-

1.92

-

1.88 to 1.95

g/cm^3

Flash Point

-

133 (2)

-

133

-

126 to 141

°C

Melting Point

57.0 (4)

74.1 (4)

57.0

73.9

53.0 to 61.0

66.6 to 81.8

°C

Boiling Point

-

297 (5)

-

296

-

289 to 309

°C

Surface Tension

-

52.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.31e-02 (4)

-

2.00e-03

-

3.35e-04 to 4.82e-02

mmHg

Viscosity

-

3.97 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.78 (1)

- - - - -

Henry's Law

-

6.11e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

50.5 (1)

- - - -

cm^3

Molar Volume

-

140 (1)

- - - -

cm^3

Polarizability

-

20.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.28 (5)

3.21

3.10 to 3.53

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.53

Not Available

Not Available

NICEATM

3.14

Not Available

Available

ACD/Labs Consensus

3.21

Not Available

Not Available

ACD/Labs

3.40

Not Available

Not Available

OPERA

3.10

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.60e-04 (4)

5.65e-04

3.02e-05 to 1.08e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.02e-05 mol/L

Not Available

Not Available

NICEATM

6.33e-04 mol/L

Not Available

Available

OPERA

1.08e-03 mol/L

OPERA Model Report

Available

TEST

4.97e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.92 (2)

1.92

1.88 to 1.95

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.88 g/cm^3

Not Available

Not Available

TEST

1.95 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

133 (2)

133

126 to 141

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

141 °C

Not Available

Not Available

TEST

126 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

57.0 (4)

57.0

53.0 to 61.0

Predicted

74.1 (4)

73.9

66.6 to 81.8

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

61.0 °C

Oxford University Chemical Safety Data (No longer updated)

61.0 °C

Matrix Scientific

53.0 °C

Matrix Scientific

53.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

81.8 °C

Not Available

Not Available

NICEATM

66.6 °C

Not Available

Available

OPERA

76.0 °C

OPERA Model Report

Available

TEST

71.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

297 (5)

296

289 to 309

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

297 °C

Not Available

Not Available

NICEATM

296 °C

Not Available

Available

ACD/Labs

309 °C

Not Available

Not Available

OPERA

289 °C

OPERA Model Report

Available

TEST

296 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

52.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

52.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.31e-02 (4)

2.00e-03

3.35e-04 to 4.82e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.35e-04 mmHg

Not Available

Available

ACD/Labs

1.16e-03 mmHg

Not Available

Not Available

OPERA

2.85e-03 mmHg

OPERA Model Report

Available

TEST

4.82e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.97 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.97 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.78

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.11e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.11e-06 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

50.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

50.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

140 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

140 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

20.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

20.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

477 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.21e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.56 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.36e-01 (1)

- - - -

days

Bioconcentration Factor

-

20.3 (3)

-

18.6

-

7.95 to 34.4

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

477 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

477 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.21e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.21e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.56 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.36e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.36e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

20.3 (3)

18.6

7.95 to 34.4

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.95

Not Available

Available

OPERA

34.4

OPERA Model Report

Available

TEST

18.6

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Iodo-4-nitrotoluene
2-Iodo-1-methyl-4-nitrobenzene
Benzene, 2-iodo-1-methyl-4-nitro-
7745-92-8 Active CAS-RN
EINECS 231-808-3
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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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