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1H-Indole-2-carboxylic acid, 3-((2-chlorophenyl)methyl)-1-methyl-
57055-64-8 | DTXSID00205674

Searched by CAS-RN: Found 1 result for '57055-64-8'.

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Intrinsic Properties

Molecular Formula: C17H14ClNO2

Average Mass: 299.75 g/mol

Monoisotopic Mass: 299.071306 g/mol

Structural Identifiers

IUPAC Name: 3-[(2-Chlorophenyl)methyl]-1-methyl-1H-indole-2-carboxylic acid

SMILES: CN1C2=CC=CC=C2C(CC2=CC=CC=C2Cl)=C1C(O)=O

InChI String: InChI=1S/C17H14ClNO2/c1-19-15-9-5-3-7-12(15)13(16(19)17(20)21)10-11-6-2-4-8-14(11)18/h2-9H,10H2,1H3,(H,20,21)

InChIKey: MNZNKUBUMFBFRO-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/DTXSID00205674 (accessed July 23, 2018), 1H-Indole-2-carboxylic acid, 3-((2-chlorophenyl)methyl)-1-methyl-

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

-

4.28 (5)

-

4.58

-

3.07 to 5.38

-

Water Solubility

-

6.00e-06 (4)

-

6.00e-06

-

5.63e-07 to 1.15e-05

mol/L

Density

-

1.33 (1)

- - - -

g/cm^3

Flash Point

-

254 (2)

-

254

-

253 to 254

°C

Melting Point

-

182 (4)

-

185

-

158 to 199

°C

Boiling Point

-

405 (5)

-

420

-

321 to 496

°C

Vapor Pressure

-

7.51e-09 (4)

-

2.18e-09

-

1.14e-10 to 2.56e-08

mmHg

LogKoa: Octanol-Air

-

10.7 (1)

- - - - -

Henry's Law

-

4.51e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.28 (5)

4.58

3.07 to 5.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.38

Not Available

Not Available

NICEATM

3.21

Not Available

Available

ACD/Labs Consensus

5.13

Not Available

Not Available

ACD/Labs

4.58

Not Available

Not Available

OPERA

3.07

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.00e-06 (4)

6.00e-06

5.63e-07 to 1.15e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.04e-06 mol/L

Not Available

Not Available

NICEATM

5.63e-07 mol/L

Not Available

Available

OPERA

1.15e-05 mol/L

OPERA Model Report

Available

TEST

1.10e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

254 (2)

254

253 to 254

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

254 °C

Not Available

Not Available

TEST

253 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

182 (4)

185

158 to 199

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

192 °C

Not Available

Not Available

NICEATM

158 °C

Not Available

Available

OPERA

178 °C

OPERA Model Report

Available

TEST

199 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

405 (5)

420

321 to 496

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

457 °C

Not Available

Not Available

NICEATM

331 °C

Not Available

Available

ACD/Labs

496 °C

Not Available

Not Available

OPERA

321 °C

OPERA Model Report

Available

TEST

420 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.51e-09 (4)

2.18e-09

1.14e-10 to 2.56e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.56e-08 mmHg

Not Available

Available

ACD/Labs

1.14e-10 mmHg

Not Available

Not Available

OPERA

7.23e-10 mmHg

OPERA Model Report

Available

TEST

3.63e-09 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.51e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.51e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1690 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.37e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.57 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.32 (1)

- - - -

days

Bioconcentration Factor

-

29.7 (3)

-

28.2

-

3.63 to 57.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1690 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1690 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.37e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.37e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.57 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.32 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.32 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

29.7 (3)

28.2

3.63 to 57.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

57.2

Not Available

Available

OPERA

3.63

OPERA Model Report

Available

TEST

28.2

TEST Report

Not Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-Indole-2-carboxylic acid, 3-((2-chlorophenyl)methyl)-1-methyl-
3-[(2-Chlorophenyl)methyl]-1-methyl-1H-indole-2-carboxylic acid
1H-Indole-2-carboxylic acid, 3-[(2-chlorophenyl)methyl]-1-methyl-
57055-64-8 Active CAS-RN
5-22-03-00451 Beilstein Registry Number
BRN 0488698
3-((2-Chlorophenyl)methyl)-1-methyl-1H-indole-2-carboxylic acid
1-Methyl-2-carboxy-3-(o-chlorobenzyl)indole
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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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