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1,3-Dichloro-2-fluoro-5-nitrobenzene
3107-19-5 | DTXSID00185023

Searched by CAS-RN: Found 1 result for '3107-19-5'.

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Intrinsic Properties

Molecular Formula: C6H2Cl2FNO2

Average Mass: 209.99 g/mol

Monoisotopic Mass: 208.944662 g/mol

Structural Identifiers

IUPAC Name: 1,3-Dichloro-2-fluoro-5-nitrobenzene

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

InChI String: InChI=1S/C6H2Cl2FNO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H

InChIKey: VMAATSFMXSMKPG-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/DTXSID00185023 (accessed June 23, 2018), 1,3-Dichloro-2-fluoro-5-nitrobenzene

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

-

3.12 (5)

-

3.23

-

2.61 to 3.41

-

Water Solubility

-

3.35e-04 (4)

-

2.56e-04

-

9.57e-05 to 7.33e-04

mol/L

Density

-

1.58 (1)

- - - -

g/cm^3

Flash Point

-

107 (2)

-

107

-

104 to 111

°C

Melting Point

44.0 (2)

63.9 (4)

44.0

64.9

44.0

42.0 to 83.9

°C

Boiling Point

-

259 (5)

-

261

-

246 to 268

°C

Thermal Conductivity

-

126 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.78e-02 (4)

-

1.44e-02

-

4.42e-03 to 3.81e-02

mmHg

Viscosity

-

3.07 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.06 (1)

- - - - -

Henry's Law

-

1.28e-05 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.12 (5)

3.23

2.61 to 3.41

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.30

Not Available

Not Available

NICEATM

2.61

Not Available

Available

ACD/Labs Consensus

3.23

Not Available

Not Available

ACD/Labs

3.41

Not Available

Not Available

OPERA

3.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.35e-04 (4)

2.56e-04

9.57e-05 to 7.33e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.15e-04 mol/L

Not Available

Not Available

NICEATM

3.97e-04 mol/L

Not Available

Available

OPERA

9.57e-05 mol/L

OPERA Model Report

Available

TEST

7.33e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.58 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

107 (2)

107

104 to 111

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

111 °C

Not Available

Not Available

TEST

104 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

44.0 (2)

44.0

44.0

Predicted

63.9 (4)

64.9

42.0 to 83.9

Experimental

Source

Result

SynQuest

44.0 °C

SynQuest

44.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

67.3 °C

Not Available

Not Available

NICEATM

62.5 °C

Not Available

Available

OPERA

42.0 °C

OPERA Model Report

Available

TEST

83.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

259 (5)

261

246 to 268

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

261 °C

Not Available

Not Available

NICEATM

246 °C

Not Available

Available

ACD/Labs

259 °C

Not Available

Not Available

OPERA

268 °C

OPERA Model Report

Available

TEST

263 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

126 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

126 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.78e-02 (4)

1.44e-02

4.42e-03 to 3.81e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.42e-03 mmHg

Not Available

Available

ACD/Labs

2.11e-02 mmHg

Not Available

Not Available

OPERA

3.81e-02 mmHg

OPERA Model Report

Available

TEST

7.64e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.07 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.06

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.28e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.28e-05 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1020 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.56e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.72 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

13.2 (1)

- - - -

days

Bioconcentration Factor

-

423 (3)

-

134

-

124 to 1010

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1020 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1020 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.56e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.56e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.72 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

13.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

13.2 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

423 (3)

134

124 to 1010

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1010

Not Available

Available

OPERA

134

OPERA Model Report

Available

TEST

124

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Dichloro-2-fluoro-5-nitrobenzene
Benzene, 1,3-dichloro-2-fluoro-5-nitro-
3107-19-5 Active CAS-RN
EINECS 221-466-3
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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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