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1,2,3-Trichloro-5-(trifluoromethyl)benzene
50594-82-6 | DTXSID00198633

Searched by CAS-RN: Found 1 result for '50594-82-6'.

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Intrinsic Properties

Molecular Formula: C7H2Cl3F3

Average Mass: 249.44 g/mol

Monoisotopic Mass: 247.917418 g/mol

Structural Identifiers

IUPAC Name: 1,2,3-Trichloro-5-(trifluoromethyl)benzene

SMILES: FC(F)(F)C1=CC(Cl)=C(Cl)C(Cl)=C1

InChI String: InChI=1S/C7H2Cl3F3/c8-4-1-3(7(11,12)13)2-5(9)6(4)10/h1-2H

InChIKey: FBKFIAIRSQOXJR-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/DTXSID00198633 (accessed July 22, 2018), 1,2,3-Trichloro-5-(trifluoromethyl)benzene

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

-

4.72 (5)

-

4.70

-

4.56 to 4.89

-

Water Solubility

-

2.13e-04 (4)

-

1.28e-04

-

6.37e-06 to 5.90e-04

mol/L

Density

-

1.53 (1)

- - - -

g/cm^3

Flash Point

-

87.2 (2)

-

87.2

-

76.2 to 98.3

°C

Melting Point

-10.0 (2)

2.01 (4)

-10.0

1.32

-10.0

-19.6 to 25.0

°C

Boiling Point

203 (4)

197 (5)

203

202

201 to 203

179 to 213

°C

Vapor Pressure

-

5.56e-01 (4)

-

4.32e-01

-

1.98e-01 to 1.16

mmHg

LogKoa: Octanol-Air

-

4.85 (1)

- - - - -

Henry's Law

-

1.70e-02 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.72 (5)

4.70

4.56 to 4.89

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.89

Not Available

Not Available

NICEATM

4.70

Not Available

Available

ACD/Labs Consensus

4.64

Not Available

Not Available

ACD/Labs

4.80

Not Available

Not Available

OPERA

4.56

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.13e-04 (4)

1.28e-04

6.37e-06 to 5.90e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.37e-06 mol/L

Not Available

Not Available

NICEATM

1.06e-05 mol/L

Not Available

Available

OPERA

2.46e-04 mol/L

OPERA Model Report

Available

TEST

5.90e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.53 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

87.2 (2)

87.2

76.2 to 98.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

98.3 °C

Not Available

Not Available

TEST

76.2 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

-10.0 (2)

-10.0

-10.0

Predicted

2.01 (4)

1.32

-19.6 to 25.0

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

-10.0 °C

Alfa Aesar

-10.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

25.0 °C

Not Available

Not Available

NICEATM

-3.45 °C

Not Available

Available

OPERA

-19.6 °C

OPERA Model Report

Available

TEST

6.09 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

203 (4)

203

201 to 203

Predicted

197 (5)

202

179 to 213

Experimental

Source

Result

Alfa Aesar

201 °C

SynQuest

203 °C

Matrix Scientific

203 °C

Matrix Scientific

203 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

213 °C

Not Available

Not Available

NICEATM

202 °C

Not Available

Available

ACD/Labs

202 °C

Not Available

Not Available

OPERA

179 °C

OPERA Model Report

Available

TEST

189 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.56e-01 (4)

4.32e-01

1.98e-01 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.16 mmHg

Not Available

Available

ACD/Labs

4.21e-01 mmHg

Not Available

Not Available

OPERA

1.98e-01 mmHg

OPERA Model Report

Available

TEST

4.43e-01 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.70e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.70e-02 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4770 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.15e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

6.45 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

7.63 (1)

- - - -

days

Bioconcentration Factor

-

3490 (3)

-

979

-

364 to 9140

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4770 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4770 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.15e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.15e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

6.45 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.45 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

7.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.63 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3490 (3)

979

364 to 9140

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9140

Not Available

Available

OPERA

364

OPERA Model Report

Available

TEST

979

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,2,3-Trichloro-5-(trifluoromethyl)benzene
Benzene, 1,2,3-trichloro-5-(trifluoromethyl)-
50594-82-6 Active CAS-RN
EINECS 256-636-6
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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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