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Benzenediazonium, 3-chloro-4-(dimethylamino)-, hexafluorophosphate(1-)
68400-43-1 | DTXSID2071499

Searched by CAS-RN: Found 1 result for '68400-43-1'.

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Intrinsic Properties

Molecular Formula: C8H9ClF6N3P

Average Mass: 327.6 g/mol

Monoisotopic Mass: 327.012681 g/mol

Structural Identifiers

IUPAC Name: 3-Chloro-4-(dimethylamino)benzene-1-diazonium hexafluoridophosphate(1-)

SMILES: F[P-](F)(F)(F)(F)F.CN(C)C1=CC=C(C=C1Cl)[N+]#N

InChI String: InChI=1S/C8H9ClN3.F6P/c1-12(2)8-4-3-6(11-10)5-7(8)9;1-7(2,3,4,5)6/h3-5H,1-2H3;/q+1;-1

InChIKey: HJLAYYLOWPGISJ-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/DTXSID2071499 (accessed June 23, 2018), Benzenediazonium, 3-chloro-4-(dimethylamino)-, hexafluorophosphate(1-)

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

-

1.71 (2)

-

1.71

-

1.02 to 2.40

-

Water Solubility

-

8.95e-03 (2)

-

8.95e-03

-

7.03e-03 to 1.09e-02

mol/L

Melting Point

-

55.5 (2)

-

55.5

-

51.9 to 59.1

°C

Boiling Point

-

257 (2)

-

257

-

254 to 261

°C

Vapor Pressure

-

1.56e-02 (2)

-

1.56e-02

-

3.34e-04 to 3.09e-02

mmHg

LogKoa: Octanol-Air

-

5.09 (1)

- - - - -

Henry's Law

-

9.11e-06 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.71 (2)

1.71

1.02 to 2.40

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.02

Not Available

Available

OPERA

2.40

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.95e-03 (2)

8.95e-03

7.03e-03 to 1.09e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.09e-02 mol/L

Not Available

Available

OPERA

7.03e-03 mol/L

OPERA Model Report

Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

55.5 (2)

55.5

51.9 to 59.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

59.1 °C

Not Available

Available

OPERA

51.9 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

257 (2)

257

254 to 261

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

261 °C

Not Available

Available

OPERA

254 °C

OPERA Model Report

Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.56e-02 (2)

1.56e-02

3.34e-04 to 3.09e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.34e-04 mmHg

Not Available

Available

OPERA

3.09e-02 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.09

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

9.11e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.11e-06 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

127 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.41e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.50 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.69e-01 (1)

- - - -

days

Bioconcentration Factor

-

8.48 (2)

-

8.48

-

4.36 to 12.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

127 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

127 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.41e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.41e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.50 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.69e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.69e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

8.48 (2)

8.48

4.36 to 12.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.36

Not Available

Available

OPERA

12.6

OPERA Model Report

Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzenediazonium, 3-chloro-4-(dimethylamino)-, hexafluorophosphate(1-)
3-Chloro-4-(dimethylamino)benzene-1-diazonium hexafluoridophosphate(1-)
68400-43-1 Active CAS-RN
p-Diazonio-o-chloro-N,N-dimethylaniline hexafluorophosphate
4-(Dimethylamino)-3-chlorobenzenediazonium hexafluorophosphate
EINECS 270-033-5
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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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