Success!

Failed to copy.

3H-Pyrazol-3-one, 2-(2-chlorophenyl)-2,4-dihydro-5-methyl-
14580-22-4 | DTXSID3065790

Searched by CAS-RN: Found 1 result for '14580-22-4'.

Image not found
Intrinsic Properties

Molecular Formula: C10H9ClN2O

Average Mass: 208.65 g/mol

Monoisotopic Mass: 208.040341 g/mol

Structural Identifiers

IUPAC Name: 2-(2-Chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

SMILES: CC1=NN(C(=O)C1)C1=C(Cl)C=CC=C1

InChI String: InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-5-3-2-4-8(9)11/h2-5H,6H2,1H3

InChIKey: CWESERWNUIUBJU-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID3065790 (accessed June 23, 2018), 3H-Pyrazol-3-one, 2-(2-chlorophenyl)-2,4-dihydro-5-methyl-

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

-

1.91 (5)

-

1.82

-

8.80e-01 to 3.21

-

Water Solubility

-

1.11e-02 (4)

-

2.17e-03

-

3.46e-04 to 3.95e-02

mol/L

Density

-

1.28 (2)

-

1.28

-

1.24 to 1.32

g/cm^3

Flash Point

-

163 (2)

-

163

-

153 to 173

°C

Melting Point

-

113 (4)

-

123

-

83.7 to 124

°C

Boiling Point

-

320 (5)

-

330

-

269 to 362

°C

Surface Tension

-

46.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.33e-05 (4)

-

1.62e-05

-

4.64e-07 to 2.04e-05

mmHg

LogKoa: Octanol-Air

-

6.69 (1)

- - - - -

Henry's Law

-

4.70e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

55.8 (1)

- - - -

cm^3

Molar Volume

-

158 (1)

- - - -

cm^3

Polarizability

-

22.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.91 (5)

1.82

8.80e-01 to 3.21

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.21

Not Available

Not Available

NICEATM

8.80e-01

Not Available

Available

ACD/Labs Consensus

1.82

Not Available

Not Available

ACD/Labs

1.03

Not Available

Not Available

OPERA

2.61

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.11e-02 (4)

2.17e-03

3.46e-04 to 3.95e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.46e-04 mol/L

Not Available

Not Available

NICEATM

3.95e-02 mol/L

Not Available

Available

OPERA

8.82e-04 mol/L

OPERA Model Report

Available

TEST

3.45e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.28 (2)

1.28

1.24 to 1.32

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.32 g/cm^3

Not Available

Not Available

TEST

1.24 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

163 (2)

163

153 to 173

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

173 °C

Not Available

Not Available

TEST

153 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

113 (4)

123

83.7 to 124

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

124 °C

Not Available

Not Available

NICEATM

121 °C

Not Available

Available

TEST

124 °C

TEST Report

Not Available

OPERA

83.7 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

320 (5)

330

269 to 362

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

330 °C

Not Available

Available

ACD/Labs

362 °C

Not Available

Not Available

TEST

269 °C

TEST Report

Not Available

OPERA

288 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.33e-05 (4)

1.62e-05

4.64e-07 to 2.04e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.64e-07 mmHg

Not Available

Available

ACD/Labs

2.04e-05 mmHg

Not Available

Not Available

TEST

1.91e-05 mmHg

TEST Report

Not Available

OPERA

1.33e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.69

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.70e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.70e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

55.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

55.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

158 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

158 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

22.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

22.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

154 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.33 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.27e-01 (1)

- - - -

days

Bioconcentration Factor

-

62.9 (3)

-

18.2

-

17.9 to 152

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

154 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

154 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.33 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.27e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.27e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

62.9 (3)

18.2

17.9 to 152

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

152

Not Available

Available

TEST

17.9

TEST Report

Not Available

OPERA

18.2

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3H-Pyrazol-3-one, 2-(2-chlorophenyl)-2,4-dihydro-5-methyl-
2-(2-Chlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one
14580-22-4 Active CAS-RN
EINECS 238-623-7
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound