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3,4,5-Triacetoxybenzoyl chloride
70475-59-1 | DTXSID40220740

Searched by CAS-RN: Found 1 result for '70475-59-1'.

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Intrinsic Properties

Molecular Formula: C13H11ClO7

Average Mass: 314.67 g/mol

Monoisotopic Mass: 314.019330 g/mol

Structural Identifiers

IUPAC Name: 5-(Chlorocarbonyl)benzene-1,2,3-triyl triacetate

SMILES: CC(=O)OC1=CC(=CC(OC(C)=O)=C1OC(C)=O)C(Cl)=O

InChI String: InChI=1S/C13H11ClO7/c1-6(15)19-10-4-9(13(14)18)5-11(20-7(2)16)12(10)21-8(3)17/h4-5H,1-3H3

InChIKey: RVJVBYRLRQOHCL-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/DTXSID40220740 (accessed April 22, 2018), 3,4,5-Triacetoxybenzoyl 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

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

-

9.07e-01 (5)

-

8.97e-01

-

2.68e-01 to 1.93

-

Water Solubility

-

2.42e-03 (3)

-

1.51e-03

-

3.73e-04 to 5.38e-03

mol/L

Density

-

1.34 (2)

-

1.34

-

1.31 to 1.38

g/cm^3

Flash Point

-

167 (2)

-

167

-

154 to 180

°C

Melting Point

-

82.8 (4)

-

78.7

-

70.7 to 103

°C

Boiling Point

-

359 (5)

-

340

-

317 to 445

°C

Surface Tension

-

46.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.74e-06 (4)

-

4.04e-06

-

4.11e-08 to 1.08e-05

mmHg

Viscosity

-

14.9 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.97 (1)

- - - - -

Henry's Law

-

1.44e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.53 (1)

- - - - -

Molar Refractivity

-

70.5 (1)

- - - -

cm^3

Molar Volume

-

229 (1)

- - - -

cm^3

Polarizability

-

28.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.07e-01 (5)

8.97e-01

2.68e-01 to 1.93

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.91

Not Available

Not Available

NICEATM

1.93

Not Available

Available

ACD/Labs Consensus

8.97e-01

Not Available

Not Available

ACD/Labs

2.68e-01

Not Available

Not Available

OPERA

5.26e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.42e-03 (3)

1.51e-03

3.73e-04 to 5.38e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.38e-03 mol/L

Not Available

Not Available

NICEATM

3.73e-04 mol/L

Not Available

Available

OPERA

1.51e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.34 (2)

1.34

1.31 to 1.38

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.38 g/cm^3

Not Available

Not Available

TEST

1.31 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

167 (2)

167

154 to 180

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

180 °C

Not Available

Not Available

TEST

154 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

82.8 (4)

78.7

70.7 to 103

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

103 °C

Not Available

Not Available

NICEATM

80.4 °C

Not Available

Available

OPERA

70.7 °C

OPERA Model Report

Available

TEST

77.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

359 (5)

340

317 to 445

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

370 °C

Not Available

Not Available

NICEATM

317 °C

Not Available

Available

ACD/Labs

445 °C

Not Available

Not Available

OPERA

323 °C

OPERA Model Report

Available

TEST

340 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.74e-06 (4)

4.04e-06

4.11e-08 to 1.08e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.08e-05 mmHg

Not Available

Available

ACD/Labs

4.11e-08 mmHg

Not Available

Not Available

OPERA

7.13e-06 mmHg

OPERA Model Report

Available

TEST

9.53e-07 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

14.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

14.9 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.97 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.97

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.44e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.44e-09 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

70.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

229 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

229 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

28.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

28.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

139 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.23e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.69 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.33 (1)

- - - -

days

Bioconcentration Factor

-

1600 (2)

-

1600

-

34.2 to 3160

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

139 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

139 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.23e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.23e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.69 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.33 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1600 (2)

1600

34.2 to 3160

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3160

Not Available

Available

OPERA

34.2

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3,4,5-Triacetoxybenzoyl chloride
5-(Chlorocarbonyl)benzene-1,2,3-triyl triacetate
Benzoyl chloride, 3,4,5-tris(acetyloxy)-
70475-59-1 Active CAS-RN
UNII-W5174692SM FDA Registry Number
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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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