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2,2'-Dichlorobenzophenone
5293-97-0 | DTXSID4074306

Searched by CAS-RN: Found 1 result for '5293-97-0'.

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Intrinsic Properties

Molecular Formula: C13H8Cl2O

Average Mass: 251.11 g/mol

Monoisotopic Mass: 249.995220 g/mol

Structural Identifiers

IUPAC Name: Bis(2-chlorophenyl)methanone

SMILES: ClC1=C(C=CC=C1)C(=O)C1=C(Cl)C=CC=C1

InChI String: InChI=1S/C13H8Cl2O/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8H

InChIKey: DRDRZHJTTDSOPK-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/DTXSID4074306 (accessed July 23, 2018), 2,2'-Dichlorobenzophenone

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

SRS/ChemID matched; SRS trust index 1

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.96 (5)

-

3.89

-

3.53 to 4.44

-

Water Solubility

-

1.70e-04 (4)

-

1.62e-05

-

9.84e-06 to 6.37e-04

mol/L

Density

-

1.32 (2)

-

1.32

-

1.31 to 1.33

g/cm^3

Flash Point

-

162 (2)

-

162

-

154 to 170

°C

Melting Point

-

98.1 (4)

-

105

-

74.6 to 108

°C

Boiling Point

-

343 (5)

-

342

-

319 to 365

°C

Surface Tension

-

45.7 (2)

-

45.7

-

45.3 to 46.0

dyn/cm

Vapor Pressure

-

1.01e-04 (4)

-

2.06e-05

-

1.23e-05 to 3.50e-04

mmHg

Viscosity

-

11.1 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.22 (1)

- - - - -

Henry's Law

-

2.95e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

65.8 (1)

- - - -

cm^3

Molar Volume

-

191 (1)

- - - -

cm^3

Polarizability

-

26.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.96 (5)

3.89

3.53 to 4.44

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.44

Not Available

Not Available

NICEATM

3.54

Not Available

Available

ACD/Labs Consensus

4.40

Not Available

Not Available

ACD/Labs

3.53

Not Available

Not Available

OPERA

3.89

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.70e-04 (4)

1.62e-05

9.84e-06 to 6.37e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.51e-05 mol/L

Not Available

Not Available

NICEATM

6.37e-04 mol/L

Not Available

Available

OPERA

9.84e-06 mol/L

OPERA Model Report

Available

TEST

1.73e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (2)

1.32

1.31 to 1.33

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.31 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

162 (2)

162

154 to 170

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

154 °C

Not Available

Not Available

TEST

170 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

98.1 (4)

105

74.6 to 108

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

108 °C

Not Available

Not Available

NICEATM

74.6 °C

Not Available

Available

OPERA

108 °C

OPERA Model Report

Available

TEST

102 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

343 (5)

342

319 to 365

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

342 °C

Not Available

Not Available

NICEATM

319 °C

Not Available

Available

ACD/Labs

365 °C

Not Available

Not Available

OPERA

352 °C

OPERA Model Report

Available

TEST

338 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

45.7 (2)

45.7

45.3 to 46.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.0 dyn/cm

Not Available

Not Available

TEST

45.3 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.01e-04 (4)

2.06e-05

1.23e-05 to 3.50e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.50e-04 mmHg

Not Available

Available

ACD/Labs

1.65e-05 mmHg

Not Available

Not Available

OPERA

1.23e-05 mmHg

OPERA Model Report

Available

TEST

2.47e-05 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

11.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

11.1 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.22 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.22

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.95e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.95e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.60

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

65.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

65.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

191 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

191 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

26.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

4810 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.30e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

18.9 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.03e-01 (1)

- - - -

days

Bioconcentration Factor

-

2400 (3)

-

245

-

105 to 6860

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

4810 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4810 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.30e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.30e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

18.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

18.9 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.03e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.03e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2400 (3)

245

105 to 6860

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

105

Not Available

Available

OPERA

6860

OPERA Model Report

Available

TEST

245

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,2'-Dichlorobenzophenone
Bis(2-chlorophenyl)methanone
Methanone, bis(2-chlorophenyl)-
5293-97-0 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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