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4-Chloro-3-nitrophenyl isocyanate
40397-96-4 | DTXSID10193391

Searched by CAS-RN: Found 1 result for '40397-96-4'.

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Intrinsic Properties

Molecular Formula: C7H3ClN2O3

Average Mass: 198.56 g/mol

Monoisotopic Mass: 197.983220 g/mol

Structural Identifiers

IUPAC Name: 1-Chloro-4-isocyanato-2-nitrobenzene

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

InChI String: InChI=1S/C7H3ClN2O3/c8-6-2-1-5(9-4-11)3-7(6)10(12)13/h1-3H

InChIKey: ZCPHLSPLEGBTCZ-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/DTXSID10193391 (accessed May 21, 2018), 4-Chloro-3-nitrophenyl isocyanate

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

-

2.71 (5)

-

2.95

-

1.45 to 3.63

-

Water Solubility

-

4.78e-04 (3)

-

3.59e-04

-

1.77e-04 to 8.99e-04

mol/L

Density

-

1.37 (1)

- - - -

g/cm^3

Flash Point

-

122 (2)

-

122

-

106 to 139

°C

Melting Point

66.2 (5)

67.8 (4)

66.0

67.9

66.0 to 67.0

62.2 to 73.1

°C

Boiling Point

-

278 (5)

-

279

-

256 to 306

°C

Vapor Pressure

-

9.72e-04 (4)

-

8.06e-04

-

3.78e-04 to 1.90e-03

mmHg

LogKoa: Octanol-Air

-

4.86 (1)

- - - - -

Henry's Law

-

5.80e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.71 (5)

2.95

1.45 to 3.63

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.63

Not Available

Not Available

NICEATM

2.39

Not Available

Available

ACD/Labs Consensus

2.95

Not Available

Not Available

ACD/Labs

3.12

Not Available

Not Available

OPERA

1.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.78e-04 (3)

3.59e-04

1.77e-04 to 8.99e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.77e-04 mol/L

Not Available

Not Available

NICEATM

3.59e-04 mol/L

Not Available

Available

OPERA

8.99e-04 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

122 (2)

122

106 to 139

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

139 °C

Not Available

Not Available

TEST

106 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

66.2 (5)

66.0

66.0 to 67.0

Predicted

67.8 (4)

67.9

62.2 to 73.1

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

66.0 °C

TCI

67.0 °C

SynQuest

66.0 °C

Alfa Aesar

66.0 °C

Alfa Aesar

66.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

73.1 °C

Not Available

Not Available

NICEATM

62.2 °C

Not Available

Available

OPERA

72.1 °C

OPERA Model Report

Available

TEST

63.6 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

278 (5)

279

256 to 306

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

279 °C

Not Available

Not Available

NICEATM

270 °C

Not Available

Available

ACD/Labs

306 °C

Not Available

Not Available

OPERA

279 °C

OPERA Model Report

Available

TEST

256 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.72e-04 (4)

8.06e-04

3.78e-04 to 1.90e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.18e-04 mmHg

Not Available

Available

ACD/Labs

7.94e-04 mmHg

Not Available

Not Available

OPERA

3.78e-04 mmHg

OPERA Model Report

Available

TEST

1.90e-03 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.86 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.86

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.80e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.80e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

91.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.04e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.25 (1)

- - - -

days

Bioconcentration Factor

-

11.1 (2)

-

11.1

-

4.21 to 17.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

91.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

91.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.04e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.04e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.25 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.25 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

11.1 (2)

11.1

4.21 to 17.9

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

17.9

Not Available

Available

OPERA

4.21

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Chloro-3-nitrophenyl isocyanate
1-Chloro-4-isocyanato-2-nitrobenzene
Benzene, 1-chloro-4-isocyanato-2-nitro-
40397-96-4 Active CAS-RN
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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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