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2,6-Dibromo-4-n-propylaniline
10546-65-3 | DTXSID00147141

Searched by CAS-RN: Found 1 result for '10546-65-3'.

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Intrinsic Properties

Molecular Formula: C9H11Br2N

Average Mass: 293.002 g/mol

Monoisotopic Mass: 290.925825 g/mol

Structural Identifiers

IUPAC Name: 2,6-Dibromo-4-(propan-2-yl)aniline

SMILES: CC(C)C1=CC(Br)=C(N)C(Br)=C1

InChI String: InChI=1S/C9H11Br2N/c1-5(2)6-3-7(10)9(12)8(11)4-6/h3-5H,12H2,1-2H3

InChIKey: CJEBZUFROMNDEK-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/DTXSID00147141 (accessed July 22, 2018), 2,6-Dibromo-4-n-propylaniline

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

-

4.33 (5)

-

4.31

-

3.75 to 4.86

-

Water Solubility

-

4.48e-04 (4)

-

2.17e-04

-

3.91e-06 to 1.35e-03

mol/L

Density

-

1.82 (2)

-

1.82

-

1.68 to 1.96

g/cm^3

Flash Point

-

142 (2)

-

142

-

142 to 143

°C

Melting Point

45.8 (4)

79.4 (4)

46.0

83.9

45.0 to 46.0

52.6 to 97.0

°C

Boiling Point

-

302 (5)

-

310

-

286 to 316

°C

Surface Tension

-

44.2 (1)

- - - -

dyn/cm

Thermal Conductivity

-

126 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

6.12e-04 (4)

-

3.78e-04

-

9.44e-06 to 1.68e-03

mmHg

Viscosity

-

6.05 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.00 (1)

- - - - -

Henry's Law

-

5.76e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.61 (1)

- - - - -

Molar Refractivity

-

60.1 (1)

- - - -

cm^3

Molar Volume

-

174 (1)

- - - -

cm^3

Polarizability

-

23.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.33 (5)

4.31

3.75 to 4.86

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.31

Not Available

Not Available

NICEATM

3.75

Not Available

Available

ACD/Labs Consensus

3.99

Not Available

Not Available

ACD/Labs

4.74

Not Available

Not Available

OPERA

4.86

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.48e-04 (4)

2.17e-04

3.91e-06 to 1.35e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

9.56e-06 mol/L

Not Available

Not Available

NICEATM

4.25e-04 mol/L

Not Available

Available

OPERA

1.35e-03 mol/L

OPERA Model Report

Available

TEST

3.91e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.82 (2)

1.82

1.68 to 1.96

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.68 g/cm^3

Not Available

Not Available

TEST

1.96 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

142 (2)

142

142 to 143

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

142 °C

Not Available

Not Available

TEST

143 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

45.8 (4)

46.0

45.0 to 46.0

Predicted

79.4 (4)

83.9

52.6 to 97.0

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

46.0 °C

Alfa Aesar

46.0 °C

Alfa Aesar

46.0 °C

Manchester Organics

45.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

95.5 °C

Not Available

Not Available

NICEATM

72.3 °C

Not Available

Available

OPERA

52.6 °C

OPERA Model Report

Available

TEST

97.0 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

302 (5)

310

286 to 316

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

316 °C

Not Available

Not Available

NICEATM

286 °C

Not Available

Available

ACD/Labs

311 °C

Not Available

Not Available

OPERA

287 °C

OPERA Model Report

Available

TEST

310 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.2 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

126 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

126 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

6.12e-04 (4)

3.78e-04

9.44e-06 to 1.68e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.61e-04 mmHg

Not Available

Available

ACD/Labs

5.95e-04 mmHg

Not Available

Not Available

OPERA

1.68e-03 mmHg

OPERA Model Report

Available

TEST

9.44e-06 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.05 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.00 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.00

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.76e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.76e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.61

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

60.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

174 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

174 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

23.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

23.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

620 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.53e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.88 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.41e-01 (1)

- - - -

days

Bioconcentration Factor

-

145 (3)

-

116

-

72.2 to 248

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

620 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

620 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.53e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.53e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.88 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.88 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.41e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.41e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

145 (3)

116

72.2 to 248

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

72.2

Not Available

Available

OPERA

248

OPERA Model Report

Available

TEST

116

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,6-Dibromo-4-n-propylaniline
2,6-Dibromo-4-(propan-2-yl)aniline
Benzenamine, 2,6-dibromo-4-(1-methylethyl)-
10546-65-3 Active CAS-RN
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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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