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1H-Pyrrole-2-carboxylic acid, 1-((2-chloro-5-nitrophenyl)sulfonyl)-, methyl ester
173908-22-0 | DTXSID90169695

Searched by CAS-RN: Found 1 result for '173908-22-0'.

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Intrinsic Properties

Molecular Formula: C12H9ClN2O6S

Average Mass: 344.72 g/mol

Monoisotopic Mass: 343.986985 g/mol

Structural Identifiers

IUPAC Name: Methyl 1-(2-chloro-5-nitrobenzene-1-sulfonyl)-1H-pyrrole-2-carboxylate

SMILES: COC(=O)C1=CC=CN1S(=O)(=O)C1=C(Cl)C=CC(=C1)[N+]([O-])=O

InChI String: InChI=1S/C12H9ClN2O6S/c1-21-12(16)10-3-2-6-14(10)22(19,20)11-7-8(15(17)18)4-5-9(11)13/h2-7H,1H3

InChIKey: VJGYRNSWUBMQNB-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/DTXSID90169695 (accessed May 21, 2018), 1H-Pyrrole-2-carboxylic acid, 1-((2-chloro-5-nitrophenyl)sulfonyl)-, methyl 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

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

-

2.34 (5)

-

2.45

-

1.82 to 2.88

-

Water Solubility

-

4.33e-04 (4)

-

8.81e-05

-

2.95e-05 to 1.52e-03

mol/L

Density

-

1.58 (2)

-

1.58

-

1.58 to 1.59

g/cm^3

Flash Point

-

267 (2)

-

267

-

261 to 273

°C

Melting Point

-

144 (4)

-

149

-

81.3 to 197

°C

Boiling Point

-

406 (5)

-

370

-

305 to 529

°C

Surface Tension

-

63.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

4.99e-08 (4)

-

2.96e-08

-

2.93e-11 to 1.41e-07

mmHg

LogKoa: Octanol-Air

-

10.2 (1)

- - - - -

Henry's Law

-

4.92e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.64 (1)

- - - - -

Molar Refractivity

-

78.8 (1)

- - - -

cm^3

Molar Volume

-

217 (1)

- - - -

cm^3

Polarizability

-

31.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.34 (5)

2.45

1.82 to 2.88

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.49

Not Available

Not Available

NICEATM

2.07

Not Available

Available

ACD/Labs Consensus

2.45

Not Available

Not Available

ACD/Labs

2.88

Not Available

Not Available

OPERA

1.82

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.33e-04 (4)

8.81e-05

2.95e-05 to 1.52e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.89e-05 mol/L

Not Available

Not Available

NICEATM

1.52e-03 mol/L

Not Available

Available

OPERA

1.17e-04 mol/L

OPERA Model Report

Available

TEST

2.95e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.58 (2)

1.58

1.58 to 1.59

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.59 g/cm^3

Not Available

Not Available

TEST

1.58 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

267 (2)

267

261 to 273

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

273 °C

Not Available

Not Available

TEST

261 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

144 (4)

149

81.3 to 197

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

197 °C

Not Available

Not Available

NICEATM

170 °C

Not Available

Available

TEST

128 °C

TEST Report

Not Available

OPERA

81.3 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

406 (5)

370

305 to 529

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

467 °C

Not Available

Not Available

NICEATM

305 °C

Not Available

Available

ACD/Labs

529 °C

Not Available

Not Available

TEST

370 °C

TEST Report

Not Available

OPERA

359 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

63.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

63.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.99e-08 (4)

2.96e-08

2.93e-11 to 1.41e-07

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.36e-11 mmHg

Not Available

Available

ACD/Labs

2.93e-11 mmHg

Not Available

Not Available

TEST

1.41e-07 mmHg

TEST Report

Not Available

OPERA

5.91e-08 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.2

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.92e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.92e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.64

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

78.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

78.8 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

217 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

217 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

31.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

31.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

44.5 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.05e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.65 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.19 (1)

- - - -

days

Bioconcentration Factor

-

38.8 (3)

-

19.7

-

1.52 to 95.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

44.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

44.5 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.05e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.05e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.65 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.19 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

38.8 (3)

19.7

1.52 to 95.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

95.2

Not Available

Available

TEST

19.7

TEST Report

Not Available

OPERA

1.52

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Pyrrole-2-carboxylic acid, 1-((2-chloro-5-nitrophenyl)sulfonyl)-, methyl ester
Methyl 1-(2-chloro-5-nitrobenzene-1-sulfonyl)-1H-pyrrole-2-carboxylate
1H-Pyrrole-2-carboxylic acid, 1-[(2-chloro-5-nitrophenyl)sulfonyl]-, methyl ester
173908-22-0 Active CAS-RN
Methyl 1-((2-chloro-5-nitrophenyl)sulfonyl)-1H-pyrrole-2-carboxylate
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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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