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2-(2-Chloroanilino)benzaldehyde
71758-44-6 | DTXSID20698322

Searched by Approved Name: Found 1 result for '2-(2-Chloroanilino)benzaldehyde'.

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Intrinsic Properties

Molecular Formula: C13H10ClNO

Average Mass: 231.68 g/mol

Monoisotopic Mass: 231.045092 g/mol

Structural Identifiers

IUPAC Name: 2-(2-Chloroanilino)benzaldehyde

SMILES: ClC1=CC=CC=C1NC1=CC=CC=C1C=O

InChI String: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H

InChIKey: DAAHPDZFLSFYPJ-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/DTXSID20698322 (accessed May 25, 2018), 2-(2-Chloroanilino)benzaldehyde

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

Algal toxic phototransformation product of diclofenac, identified & confirmed analytically & toxicologically in an EDA study: doi:10.1016/j.envpol.2009.12.032

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.74 (4)

-

3.75

-

3.34 to 4.14

-

Water Solubility

-

4.50e-04 (3)

-

3.83e-04

-

1.70e-05 to 9.51e-04

mol/L

Density

-

1.21 (1)

- - - -

g/cm^3

Flash Point

-

166 (2)

-

166

-

162 to 169

°C

Melting Point

-

115 (3)

-

120

-

100 to 126

°C

Boiling Point

-

341 (4)

-

351

-

301 to 359

°C

Thermal Conductivity

-

144 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.74e-05 (4)

-

3.52e-05

-

6.20e-07 to 1.19e-04

mmHg

Viscosity

-

15.8 (1)

- - - -

cP

LogKoa: Octanol-Air

-

10.6 (1)

- - - - -

Henry's Law

-

2.33e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.74 (4)

3.75

3.34 to 4.14

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.59

Not Available

Available

ACD/Labs Consensus

3.91

Not Available

Not Available

ACD/Labs

4.14

Not Available

Not Available

OPERA

3.34

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.50e-04 (3)

3.83e-04

1.70e-05 to 9.51e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.83e-04 mol/L

Not Available

Available

TEST

9.51e-04 mol/L

TEST Report

Not Available

OPERA

1.70e-05 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.21 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

166 (2)

166

162 to 169

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

162 °C

Not Available

Not Available

TEST

169 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

115 (3)

120

100 to 126

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

126 °C

Not Available

Available

TEST

120 °C

TEST Report

Not Available

OPERA

100 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

341 (4)

351

301 to 359

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

301 °C

Not Available

Available

ACD/Labs

344 °C

Not Available

Not Available

TEST

358 °C

TEST Report

Not Available

OPERA

359 °C

OPERA Model Report

Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

144 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

144 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.74e-05 (4)

3.52e-05

6.20e-07 to 1.19e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.12e-06 mmHg

Not Available

Available

ACD/Labs

6.63e-05 mmHg

Not Available

Not Available

TEST

1.19e-04 mmHg

TEST Report

Not Available

OPERA

6.20e-07 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

15.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

15.8 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

10.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

10.6

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.33e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.33e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1760 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.48e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.72 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

9.23e-02 (1)

- - - -

days

Bioconcentration Factor

-

74.9 (2)

-

74.9

-

24.8 to 125

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1760 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1760 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.48e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.48e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.72 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

9.23e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.23e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

74.9 (2)

74.9

24.8 to 125

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

24.8

Not Available

Available

OPERA

125

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-(2-Chloroanilino)benzaldehyde
Benzaldehyde, 2-[(2-chlorophenyl)amino]-
71758-44-6 Active CAS-RN
2-[(2-chlorophenyl)amino]benzaldehyde
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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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