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Acetic acid, chloro-, phenylmethyl ester
140-18-1 | DTXSID8059689

Searched by CAS-RN: Found 1 result for '140-18-1'.

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Intrinsic Properties

Molecular Formula: C9H9ClO2

Average Mass: 184.62 g/mol

Monoisotopic Mass: 184.029107 g/mol

Structural Identifiers

IUPAC Name: Benzyl chloroacetate

SMILES: ClCC(=O)OCC1=CC=CC=C1

InChI String: InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2

InChIKey: SOGXBRHOWDEKQB-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/DTXSID8059689 (accessed April 22, 2018), Acetic acid, chloro-, phenylmethyl ester

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

-

2.30 (5)

-

2.26

-

2.20 to 2.49

-

Water Solubility

-

4.24e-03 (4)

-

4.20e-03

-

2.61e-03 to 5.94e-03

mol/L

Density

-

1.21 (2)

-

1.21

-

1.20 to 1.21

g/cm^3

Flash Point

-

122 (2)

-

122

-

118 to 125

°C

Melting Point

-

34.8 (4)

-

33.6

-

28.5 to 43.4

°C

Boiling Point

-

251 (5)

-

247

-

243 to 264

°C

Surface Tension

-

39.8 (2)

-

39.8

-

39.5 to 40.2

dyn/cm

Thermal Conductivity

-

137 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.26e-02 (4)

-

1.28e-02

-

4.19e-03 to 2.08e-02

mmHg

Viscosity

-

3.52 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.82 (1)

- - - - -

Henry's Law

-

5.08e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

47.1 (1)

- - - -

cm^3

Molar Volume

-

154 (1)

- - - -

cm^3

Polarizability

-

18.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.30 (5)

2.26

2.20 to 2.49

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.33

Not Available

Not Available

NICEATM

2.23

Not Available

Available

ACD/Labs Consensus

2.26

Not Available

Not Available

ACD/Labs

2.20

Not Available

Not Available

OPERA

2.49

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.24e-03 (4)

4.20e-03

2.61e-03 to 5.94e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.87e-03 mol/L

Not Available

Not Available

NICEATM

5.53e-03 mol/L

Not Available

Available

TEST

5.94e-03 mol/L

TEST Report

Not Available

OPERA

2.61e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.21 (2)

1.21

1.20 to 1.21

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.20 g/cm^3

Not Available

Not Available

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

122 (2)

122

118 to 125

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

118 °C

Not Available

Not Available

TEST

125 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

34.8 (4)

33.6

28.5 to 43.4

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

28.5 °C

Not Available

Not Available

NICEATM

35.1 °C

Not Available

Available

TEST

32.1 °C

TEST Report

Not Available

OPERA

43.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

251 (5)

247

243 to 264

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

264 °C

Not Available

Not Available

NICEATM

247 °C

Not Available

Available

ACD/Labs

253 °C

Not Available

Not Available

TEST

243 °C

TEST Report

Not Available

OPERA

247 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.8 (2)

39.8

39.5 to 40.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

40.2 dyn/cm

Not Available

Not Available

TEST

39.5 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

137 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

137 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.26e-02 (4)

1.28e-02

4.19e-03 to 2.08e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.65e-03 mmHg

Not Available

Available

ACD/Labs

1.89e-02 mmHg

Not Available

Not Available

TEST

4.19e-03 mmHg

TEST Report

Not Available

OPERA

2.08e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.52 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.82 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.82

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.08e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.08e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.53

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

47.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

154 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

154 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

127 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.28e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.50 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.20e-01 (1)

- - - -

days

Bioconcentration Factor

-

14.8 (3)

-

11.0

-

10.6 to 22.8

-

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

1.28e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.28e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.50 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.20e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.20e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14.8 (3)

11.0

10.6 to 22.8

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

10.6

Not Available

Available

TEST

22.8

TEST Report

Not Available

OPERA

11.0

OPERA Model Report

Available

Found 13 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Acetic acid, chloro-, phenylmethyl ester
Benzyl chloroacetate
Acetic acid, 2-chloro-, phenylmethyl ester
140-18-1 Active CAS-RN
4-06-00-02264 Beilstein Registry Number
Benzyl chloroacetate
Benzyl monochloracetate
Benzyl-alpha-chloroacetate
BRN 2091502
Chloroacetic acid, benzyl ester
EINECS 205-400-0
Monochloroacetate
NSC 8061
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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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