Success!

Failed to copy.

Methyl 4-chlorophenylacetate
52449-43-1 | DTXSID60200448

Searched by CAS-RN: Found 1 result for '52449-43-1'.

Image not found
Intrinsic Properties

Molecular Formula: C9H9ClO2

Average Mass: 184.62 g/mol

Monoisotopic Mass: 184.029107 g/mol

Structural Identifiers

IUPAC Name: Methyl (4-chlorophenyl)acetate

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

InChI String: InChI=1S/C9H9ClO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3

InChIKey: WWIYGBWRUXQDND-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID60200448 (accessed July 19, 2018), Methyl 4-chlorophenylacetate

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

2.58 (5)

-

2.60

-

2.35 to 2.73

-

Water Solubility

-

2.76e-03 (4)

-

2.53e-03

-

1.33e-03 to 4.65e-03

mol/L

Density

-

1.21 (1)

- - - -

g/cm^3

Flash Point

-

114 (2)

-

114

-

109 to 120

°C

Melting Point

-

45.5 (4)

-

47.7

-

29.4 to 57.3

°C

Boiling Point

-

246 (5)

-

245

-

240 to 259

°C

Surface Tension

-

38.7 (1)

- - - -

dyn/cm

Thermal Conductivity

-

136 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.64e-02 (4)

-

1.33e-02

-

6.79e-04 to 3.82e-02

mmHg

Viscosity

-

2.91 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.85 (1)

- - - - -

Henry's Law

-

2.21e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.58 (5)

2.60

2.35 to 2.73

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.73

Not Available

Not Available

NICEATM

2.35

Not Available

Available

ACD/Labs Consensus

2.67

Not Available

Not Available

ACD/Labs

2.56

Not Available

Not Available

OPERA

2.60

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.76e-03 (4)

2.53e-03

1.33e-03 to 4.65e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.33e-03 mol/L

Not Available

Not Available

NICEATM

4.65e-03 mol/L

Not Available

Available

OPERA

2.67e-03 mol/L

OPERA Model Report

Available

TEST

2.38e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

114 (2)

114

109 to 120

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

109 °C

Not Available

Not Available

TEST

120 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

45.5 (4)

47.7

29.4 to 57.3

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

29.4 °C

Not Available

Not Available

NICEATM

52.2 °C

Not Available

Available

OPERA

43.2 °C

OPERA Model Report

Available

TEST

57.3 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

246 (5)

245

240 to 259

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

245 °C

Not Available

Not Available

NICEATM

259 °C

Not Available

Available

ACD/Labs

240 °C

Not Available

Not Available

OPERA

243 °C

OPERA Model Report

Available

TEST

245 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

38.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

38.7 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

136 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

136 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.64e-02 (4)

1.33e-02

6.79e-04 to 3.82e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.25e-02 mmHg

Not Available

Available

ACD/Labs

3.82e-02 mmHg

Not Available

Not Available

OPERA

1.41e-02 mmHg

OPERA Model Report

Available

TEST

6.79e-04 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.91 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.91 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.21e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.21e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

57.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.29e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.41e-01 (1)

- - - -

days

Bioconcentration Factor

-

245 (3)

-

25.4

-

8.23 to 701

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

57.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

57.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.29e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.29e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.41e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.41e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

245 (3)

25.4

8.23 to 701

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

701

Not Available

Available

OPERA

8.23

OPERA Model Report

Available

TEST

25.4

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Methyl 4-chlorophenylacetate
Methyl (4-chlorophenyl)acetate
Benzeneacetic acid, 4-chloro-, methyl ester
52449-43-1 Active CAS-RN
EINECS 257-927-0
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