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1H-Indole-2-carboxylic acid, 4-chloro-, 2-((phenylamino)thioxomethyl)hydrazide
72548-94-8 | DTXSID00222861

Searched by CAS-RN: Found 1 result for '72548-94-8'.

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Intrinsic Properties

Molecular Formula: C16H13ClN4OS

Average Mass: 344.82 g/mol

Monoisotopic Mass: 344.049860 g/mol

Structural Identifiers

IUPAC Name: 2-(4-Chloro-1H-indole-2-carbonyl)-N-phenylhydrazine-1-carbothioamide

SMILES: ClC1=CC=CC2=C1C=C(N2)C(=O)NNC(=S)NC1=CC=CC=C1

InChI String: InChI=1S/C16H13ClN4OS/c17-12-7-4-8-13-11(12)9-14(19-13)15(22)20-21-16(23)18-10-5-2-1-3-6-10/h1-9,19H,(H,20,22)(H2,18,21,23)

InChIKey: KWEPBWSGBDJKRP-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/DTXSID00222861 (accessed June 23, 2018), 1H-Indole-2-carboxylic acid, 4-chloro-, 2-((phenylamino)thioxomethyl)hydrazide

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

-

2.85 (5)

-

2.79

-

2.64 to 3.14

-

Water Solubility

-

3.39e-05 (4)

-

3.41e-05

-

9.86e-06 to 5.73e-05

mol/L

Density

-

1.49 (2)

-

1.49

-

1.49

g/cm^3

Flash Point

-

254 (1)

- - - -

°C

Melting Point

-

235 (4)

-

240

-

176 to 283

°C

Boiling Point

-

445 (4)

-

442

-

324 to 574

°C

Surface Tension

-

77.8 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.88e-10 (2)

-

2.88e-10

-

7.06e-11 to 5.05e-10

mmHg

LogKoa: Octanol-Air

-

9.42 (1)

- - - - -

Henry's Law

-

8.10e-12 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.78 (1)

- - - - -

Molar Refractivity

-

97.1 (1)

- - - -

cm^3

Molar Volume

-

232 (1)

- - - -

cm^3

Polarizability

-

38.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.85 (5)

2.79

2.64 to 3.14

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.14

Not Available

Not Available

NICEATM

2.96

Not Available

Available

ACD/Labs Consensus

2.74

Not Available

Not Available

ACD/Labs

2.79

Not Available

Not Available

OPERA

2.64

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.39e-05 (4)

3.41e-05

9.86e-06 to 5.73e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.04e-05 mol/L

Not Available

Not Available

NICEATM

9.86e-06 mol/L

Not Available

Available

OPERA

5.73e-05 mol/L

OPERA Model Report

Available

TEST

2.79e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.49 (2)

1.49

1.49

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.49 g/cm^3

Not Available

Not Available

TEST

1.49 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

254 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

254 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

235 (4)

240

176 to 283

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

247 °C

Not Available

Not Available

NICEATM

232 °C

Not Available

Available

OPERA

176 °C

OPERA Model Report

Available

TEST

283 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

445 (4)

442

324 to 574

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

574 °C

Not Available

Not Available

NICEATM

327 °C

Not Available

Available

OPERA

324 °C

OPERA Model Report

Available

TEST

556 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

77.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

77.8 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.88e-10 (2)

2.88e-10

7.06e-11 to 5.05e-10

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.06e-11 mmHg

Not Available

Available

OPERA

5.05e-10 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.42 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.42

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.10e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.10e-12 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.78

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

97.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

97.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

232 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

232 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

38.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2230 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.38e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.23 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.61e-01 (1)

- - - -

days

Bioconcentration Factor

-

86.0 (3)

-

80.7

-

27.3 to 150

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2230 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2230 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.38e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.23 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.23 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.61e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.61e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

86.0 (3)

80.7

27.3 to 150

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

150

Not Available

Available

OPERA

80.7

OPERA Model Report

Available

TEST

27.3

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Indole-2-carboxylic acid, 4-chloro-, 2-((phenylamino)thioxomethyl)hydrazide
2-(4-Chloro-1H-indole-2-carbonyl)-N-phenylhydrazine-1-carbothioamide
1H-Indole-2-carboxylic acid, 4-chloro-, 2-[(phenylamino)thioxomethyl]hydrazide
72548-94-8 Active CAS-RN
BRN 0444245
4-Chloro-1H-indole-2-carboxylic acid 2-((phenylamino)thioxomethyl)hydrazide
Semicarbazide, 1-((4-chloroindol-2-yl)carbonyl)-4-phenyl-3-thio-
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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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