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3-Chlorobenzenesulphonyl chloride
2888-06-4 | DTXSID10183075

Searched by CAS-RN: Found 1 result for '2888-06-4'.

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Intrinsic Properties

Molecular Formula: C6H4Cl2O2S

Average Mass: 211.06 g/mol

Monoisotopic Mass: 209.930906 g/mol

Structural Identifiers

IUPAC Name: 3-Chlorobenzene-1-sulfonyl chloride

SMILES: ClC1=CC=CC(=C1)S(Cl)(=O)=O

InChI String: InChI=1S/C6H4Cl2O2S/c7-5-2-1-3-6(4-5)11(8,9)10/h1-4H

InChIKey: OINWZUJVEXUHCC-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/DTXSID10183075 (accessed July 22, 2018), 3-Chlorobenzenesulphonyl 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

-

2.64 (5)

-

2.81

-

1.40 to 3.59

-

Water Solubility

-

1.21e-02 (4)

-

4.46e-03

-

1.57e-04 to 3.94e-02

mol/L

Density

-

1.48 (1)

- - - -

g/cm^3

Flash Point

-

132 (2)

-

132

-

132 to 133

°C

Melting Point

21.0 (7)

65.2 (4)

21.0

62.2

21.0

51.5 to 85.1

°C

Boiling Point

101 (6)

276 (5)

103

274

88.0 to 103

248 to 299

°C

Vapor Pressure

-

2.39e-03 (3)

-

2.73e-03

-

4.76e-06 to 4.44e-03

mmHg

LogKoa: Octanol-Air

-

5.69 (1)

- - - - -

Henry's Law

-

2.74e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.64 (5)

2.81

1.40 to 3.59

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.59

Not Available

Not Available

NICEATM

1.40

Not Available

Available

ACD/Labs Consensus

2.81

Not Available

Not Available

ACD/Labs

2.95

Not Available

Not Available

OPERA

2.43

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.21e-02 (4)

4.46e-03

1.57e-04 to 3.94e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.57e-04 mol/L

Not Available

Not Available

NICEATM

3.94e-02 mol/L

Not Available

Available

OPERA

1.79e-03 mol/L

OPERA Model Report

Available

TEST

7.13e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.48 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

132 (2)

132

132 to 133

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

132 °C

Not Available

Not Available

TEST

133 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

21.0 (7)

21.0

21.0

Predicted

65.2 (4)

62.2

51.5 to 85.1

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

21.0 °C

SynQuest

21.0 °C

SynQuest

21.0 °C

Alfa Aesar

21.0 °C

Alfa Aesar

21.0 °C

Matrix Scientific

21.0 °C

Matrix Scientific

21.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

85.1 °C

Not Available

Not Available

NICEATM

68.4 °C

Not Available

Available

OPERA

51.5 °C

OPERA Model Report

Available

TEST

56.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

101 (6)

103

88.0 to 103

Predicted

276 (5)

274

248 to 299

Experimental

Source

Result

Alfa Aesar

103 °C

Alfa Aesar

103 °C

SynQuest

103 °C

Matrix Scientific

103 °C

Matrix Scientific

103 °C

Manchester Organics

88.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

299 °C

Not Available

Not Available

NICEATM

265 °C

Not Available

Available

ACD/Labs

295 °C

Not Available

Not Available

OPERA

248 °C

OPERA Model Report

Available

TEST

274 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.39e-03 (3)

2.73e-03

4.76e-06 to 4.44e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.76e-06 mmHg

Not Available

Available

ACD/Labs

2.73e-03 mmHg

Not Available

Not Available

OPERA

4.44e-03 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.69

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.74e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.74e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

252 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.23e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

9.92 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

11.4 (1)

- - - -

days

Bioconcentration Factor

-

15.2 (3)

-

17.9

-

4.64 to 23.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

252 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

252 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.23e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.23e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

9.92 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.92 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

11.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.4 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

15.2 (3)

17.9

4.64 to 23.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

23.2

Not Available

Available

OPERA

4.64

OPERA Model Report

Available

TEST

17.9

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3-Chlorobenzenesulphonyl chloride
3-Chlorobenzene-1-sulfonyl chloride
Benzenesulfonyl chloride, 3-chloro-
2888-06-4 Active CAS-RN
EINECS 220-753-0
m-Chlorobenzenesulphonyl chloride
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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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