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5-Chloro-1,3-dimethyl-1h-pyrazole-4-carbonyl chloride
27006-83-3 | DTXSID90471684

Searched by Approved Name: Found 1 result for '5-CHLORO-1,3-DIMETHYL-1H-PYRAZOLE-4-CARBONYL CHLORIDE'.

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Intrinsic Properties

Molecular Formula: C6H6Cl2N2O

Average Mass: 193.03 g/mol

Monoisotopic Mass: 191.985718 g/mol

Structural Identifiers

IUPAC Name: 5-Chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

SMILES: CN1N=C(C)C(C(Cl)=O)=C1Cl

InChI String: InChI=1S/C6H6Cl2N2O/c1-3-4(6(8)11)5(7)10(2)9-3/h1-2H3

InChIKey: WIWMMJPXRWAZBB-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/DTXSID90471684 (accessed April 24, 2018), 5-Chloro-1,3-dimethyl-1h-pyrazole-4-carbonyl chloride

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.37 (4)

-

1.47

-

8.23e-01 to 1.72

-

Water Solubility

-

4.91e-01 (2)

-

4.91e-01

-

1.16e-02 to 9.70e-01

mol/L

Density

-

1.36 (2)

-

1.36

-

1.23 to 1.48

g/cm^3

Flash Point

-

111 (2)

-

111

-

106 to 116

°C

Melting Point

-

64.6 (3)

-

57.1

-

17.0 to 120

°C

Boiling Point

-

241 (4)

-

237

-

222 to 269

°C

Surface Tension

-

43.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.96e-02 (3)

-

7.58e-03

-

4.44e-06 to 8.12e-02

mmHg

LogKoa: Octanol-Air

-

5.09 (1)

- - - - -

Henry's Law

-

2.45e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.60 (1)

- - - - -

Molar Refractivity

-

44.3 (1)

- - - -

cm^3

Molar Volume

-

130 (1)

- - - -

cm^3

Polarizability

-

17.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.37 (4)

1.47

8.23e-01 to 1.72

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.23e-01

Not Available

Available

ACD/Labs Consensus

1.72

Not Available

Not Available

ACD/Labs

1.51

Not Available

Not Available

OPERA

1.43

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.91e-01 (2)

4.91e-01

1.16e-02 to 9.70e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.70e-01 mol/L

Not Available

Available

OPERA

1.16e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.36 (2)

1.36

1.23 to 1.48

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.48 g/cm^3

Not Available

Not Available

TEST

1.23 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

111 (2)

111

106 to 116

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

116 °C

Not Available

Not Available

TEST

106 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

64.6 (3)

57.1

17.0 to 120

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

120 °C

Not Available

Available

TEST

17.0 °C

TEST Report

Not Available

OPERA

57.1 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

241 (4)

237

222 to 269

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

222 °C

Not Available

Available

ACD/Labs

269 °C

Not Available

Not Available

TEST

229 °C

TEST Report

Not Available

OPERA

246 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.96e-02 (3)

7.58e-03

4.44e-06 to 8.12e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.44e-06 mmHg

Not Available

Available

ACD/Labs

7.58e-03 mmHg

Not Available

Not Available

OPERA

8.12e-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

2.45e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.45e-07 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

44.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

130 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

28.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.26e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.35 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

10.9 (1)

- - - -

days

Bioconcentration Factor

-

3.78 (2)

-

3.78

-

9.89e-02 to 7.45

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

28.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

28.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.26e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.26e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.35 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

10.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.9 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.78 (2)

3.78

9.89e-02 to 7.45

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.89e-02

Not Available

Available

OPERA

7.45

OPERA Model Report

Available

Found 3 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5-Chloro-1,3-dimethyl-1h-pyrazole-4-carbonyl chloride
1H-Pyrazole-4-carbonyl chloride, 5-chloro-1,3-dimethyl-
27006-83-3 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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