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Aniline, o-chloro-N,N-dimethyl-
698-01-1 | DTXSID40220088

Searched by CAS-RN: Found 1 result for '698-01-1'.

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Intrinsic Properties

Molecular Formula: C8H10ClN

Average Mass: 155.63 g/mol

Monoisotopic Mass: 155.050177 g/mol

Structural Identifiers

IUPAC Name: 2-Chloro-N,N-dimethylaniline

SMILES: CN(C)C1=CC=CC=C1Cl

InChI String: InChI=1S/C8H10ClN/c1-10(2)8-6-4-3-5-7(8)9/h3-6H,1-2H3

InChIKey: QDCPXCIPVQJVDD-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/DTXSID40220088 (accessed July 23, 2018), Aniline, o-chloro-N,N-dimethyl-

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

-

2.88 (5)

-

2.82

-

2.44 to 3.28

-

Water Solubility

-

5.85e-03 (4)

-

4.44e-03

-

1.82e-03 to 1.27e-02

mol/L

Density

-

1.08 (2)

-

1.08

-

1.04 to 1.12

g/cm^3

Flash Point

-

75.2 (2)

-

75.2

-

74.4 to 76.1

°C

Melting Point

-

17.1 (4)

-

9.59

-

6.32 to 43.1

°C

Boiling Point

115 (3)

205 (5)

70.0

204

70.0 to 205

201 to 211

°C

Surface Tension

-

35.8 (2)

-

35.8

-

34.0 to 37.6

dyn/cm

Thermal Conductivity

-

137 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.94e-01 (4)

-

2.92e-01

-

8.19e-02 to 5.11e-01

mmHg

Viscosity

-

1.85 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.06 (1)

- - - - -

Henry's Law

-

8.31e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.57 (1)

- - - - -

Molar Refractivity

-

45.5 (1)

- - - -

cm^3

Molar Volume

-

139 (1)

- - - -

cm^3

Polarizability

-

18.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.88 (5)

2.82

2.44 to 3.28

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.82

Not Available

Not Available

NICEATM

2.44

Not Available

Available

ACD/Labs Consensus

3.03

Not Available

Not Available

ACD/Labs

3.28

Not Available

Not Available

OPERA

2.80

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.85e-03 (4)

4.44e-03

1.82e-03 to 1.27e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.82e-03 mol/L

Not Available

Not Available

NICEATM

1.27e-02 mol/L

Not Available

Available

OPERA

5.07e-03 mol/L

OPERA Model Report

Available

TEST

3.82e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.08 (2)

1.08

1.04 to 1.12

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.12 g/cm^3

Not Available

Not Available

TEST

1.04 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

75.2 (2)

75.2

74.4 to 76.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

74.4 °C

Not Available

Not Available

TEST

76.1 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

17.1 (4)

9.59

6.32 to 43.1

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.32 °C

Not Available

Not Available

NICEATM

6.97 °C

Not Available

Available

OPERA

43.1 °C

OPERA Model Report

Available

TEST

12.2 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

115 (3)

70.0

70.0 to 205

Predicted

205 (5)

204

201 to 211

Experimental

Source

Result

Matrix Scientific

70.0 °C

Matrix Scientific

70.0 °C

PhysPropNCCT

205 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

202 °C

Not Available

Not Available

NICEATM

201 °C

Not Available

Available

ACD/Labs

207 °C

Not Available

Not Available

OPERA

211 °C

OPERA Model Report

Available

TEST

204 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

35.8 (2)

35.8

34.0 to 37.6

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

37.6 dyn/cm

Not Available

Not Available

TEST

34.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

137 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

137 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.94e-01 (4)

2.92e-01

8.19e-02 to 5.11e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.19e-02 mmHg

Not Available

Available

ACD/Labs

2.25e-01 mmHg

Not Available

Not Available

OPERA

3.58e-01 mmHg

OPERA Model Report

Available

TEST

5.11e-01 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.85 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.06

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

8.31e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.31e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.57

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

45.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

45.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

139 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

139 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

70.4 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.33e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.71 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.49 (1)

- - - -

days

Bioconcentration Factor

-

22.2 (3)

-

29.1

-

8.29 to 29.3

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

70.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

70.4 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.33e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.33e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.71 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.49 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

22.2 (3)

29.1

8.29 to 29.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

29.1

Not Available

Available

OPERA

8.29

OPERA Model Report

Available

TEST

29.3

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aniline, o-chloro-N,N-dimethyl-
2-Chloro-N,N-dimethylaniline
Benzenamine, 2-chloro-N,N-dimethyl-
698-01-1 Active CAS-RN
o-Chloro-N,N-dimethylaniline
2-Chloro-N,N-dimethylaniline
UNII-L0R3P6H8FE FDA Registry Number
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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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