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Disulfide, bis(4-chloro-2-nitrophenyl)
2050-66-0 | DTXSID0062135

Searched by CAS-RN: Found 1 result for '2050-66-0'.

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Intrinsic Properties

Molecular Formula: C12H6Cl2N2O4S2

Average Mass: 377.21 g/mol

Monoisotopic Mass: 375.914604 g/mol

Structural Identifiers

IUPAC Name: 1,1'-Disulfanediylbis(4-chloro-2-nitrobenzene)

SMILES: [O-][N+](=O)C1=C(SSC2=C(C=C(Cl)C=C2)[N+]([O-])=O)C=CC(Cl)=C1

InChI String: InChI=1S/C12H6Cl2N2O4S2/c13-7-1-3-11(9(5-7)15(17)18)21-22-12-4-2-8(14)6-10(12)16(19)20/h1-6H

InChIKey: DESADCWXGJLRSR-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/DTXSID0062135 (accessed May 21, 2018), Disulfide, bis(4-chloro-2-nitrophenyl)

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 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

4.57 (5)

-

5.06

-

3.28 to 5.23

-

Water Solubility

-

2.65e-05 (4)

-

8.65e-07

-

1.56e-07 to 1.04e-04

mol/L

Density

-

1.68 (2)

-

1.68

-

1.67 to 1.69

g/cm^3

Flash Point

-

249 (2)

-

249

-

242 to 256

°C

Melting Point

-

172 (4)

-

168

-

148 to 206

°C

Boiling Point

-

428 (5)

-

438

-

364 to 486

°C

Surface Tension

-

80.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

5.26e-09 (4)

-

6.11e-09

-

4.01e-10 to 8.42e-09

mmHg

LogKoa: Octanol-Air

-

10.4 (1)

- - - - -

Henry's Law

-

2.99e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.73 (1)

- - - - -

Molar Refractivity

-

89.2 (1)

- - - -

cm^3

Molar Volume

-

224 (1)

- - - -

cm^3

Polarizability

-

35.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.57 (5)

5.06

3.28 to 5.23

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.23

Not Available

Not Available

NICEATM

3.28

Not Available

Available

ACD/Labs Consensus

5.06

Not Available

Not Available

ACD/Labs

5.23

Not Available

Not Available

OPERA

4.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.65e-05 (4)

8.65e-07

1.56e-07 to 1.04e-04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.56e-07 mol/L

Not Available

Not Available

NICEATM

1.04e-04 mol/L

Not Available

Available

OPERA

7.23e-07 mol/L

OPERA Model Report

Available

TEST

1.01e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.68 (2)

1.68

1.67 to 1.69

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69 g/cm^3

Not Available

Not Available

TEST

1.67 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

249 (2)

249

242 to 256

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

242 °C

Not Available

Not Available

TEST

256 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

172 (4)

168

148 to 206

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

206 °C

Not Available

Not Available

NICEATM

177 °C

Not Available

Available

OPERA

148 °C

OPERA Model Report

Available

TEST

159 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

428 (5)

438

364 to 486

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

486 °C

Not Available

Not Available

NICEATM

364 °C

Not Available

Available

ACD/Labs

477 °C

Not Available

Not Available

OPERA

374 °C

OPERA Model Report

Available

TEST

438 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

80.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

80.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.26e-09 (4)

6.11e-09

4.01e-10 to 8.42e-09

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.71e-09 mmHg

Not Available

Available

ACD/Labs

8.42e-09 mmHg

Not Available

Not Available

OPERA

5.51e-09 mmHg

OPERA Model Report

Available

TEST

4.01e-10 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.4

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.99e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.99e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.73

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

89.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

89.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

224 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

224 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

35.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

17100 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.35e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

87.2 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.67 (1)

- - - -

days

Bioconcentration Factor

-

9560 (3)

-

202

-

71.2 to 28400

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

17100 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

17100 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.35e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.35e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

87.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

87.2 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.67 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9560 (3)

202

71.2 to 28400

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

71.2

Not Available

Available

OPERA

28400

OPERA Model Report

Available

TEST

202

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Disulfide, bis(4-chloro-2-nitrophenyl)
1,1'-Disulfanediylbis(4-chloro-2-nitrobenzene)
Benzene, 1,1'-dithiobis[4-chloro-2-nitro-
2050-66-0 Active CAS-RN
Bis(4-chloro-2-nitrophenyl) disulfide
EINECS 218-094-9
NSC 6334
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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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