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2,6-Dibromo-3,4-xylenol
22802-40-0 | DTXSID90177356

Searched by CAS-RN: Found 1 result for '22802-40-0'.

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Intrinsic Properties

Molecular Formula: C8H8Br2O

Average Mass: 279.959 g/mol

Monoisotopic Mass: 277.894191 g/mol

Structural Identifiers

IUPAC Name: 2,6-Dibromo-3,4-dimethylphenol

SMILES: CC1=CC(Br)=C(O)C(Br)=C1C

InChI String: InChI=1S/C8H8Br2O/c1-4-3-6(9)8(11)7(10)5(4)2/h3,11H,1-2H3

InChIKey: KIVOOVZNPGTYDM-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/DTXSID90177356 (accessed June 23, 2018), 2,6-Dibromo-3,4-xylenol

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

-

4.04 (5)

-

3.88

-

3.73 to 4.39

-

Water Solubility

-

1.58e-03 (4)

-

4.35e-04

-

3.90e-05 to 5.40e-03

mol/L

Density

-

2.06 (1)

- - - -

g/cm^3

Flash Point

-

123 (2)

-

123

-

114 to 131

°C

Melting Point

-

92.1 (4)

-

88.9

-

61.7 to 129

°C

Boiling Point

-

284 (5)

-

280

-

265 to 304

°C

Surface Tension

-

36.2 (1)

- - - -

dyn/cm

Thermal Conductivity

-

113 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

9.49e-03 (4)

-

3.69e-03

-

6.21e-05 to 3.05e-02

mmHg

Viscosity

-

7.66 (1)

- - - -

cP

LogKoa: Octanol-Air

-

8.37 (1)

- - - - -

Henry's Law

-

2.14e-07 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.04 (5)

3.88

3.73 to 4.39

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.39

Not Available

Not Available

NICEATM

3.73

Not Available

Available

ACD/Labs Consensus

3.88

Not Available

Not Available

ACD/Labs

4.33

Not Available

Not Available

OPERA

3.85

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.58e-03 (4)

4.35e-04

3.90e-05 to 5.40e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.90e-05 mol/L

Not Available

Not Available

NICEATM

7.65e-04 mol/L

Not Available

Available

OPERA

5.40e-03 mol/L

OPERA Model Report

Available

TEST

1.05e-04 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

2.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

123 (2)

123

114 to 131

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

114 °C

Not Available

Not Available

TEST

131 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

92.1 (4)

88.9

61.7 to 129

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

97.0 °C

Not Available

Not Available

NICEATM

129 °C

Not Available

Available

OPERA

61.7 °C

OPERA Model Report

Available

TEST

80.8 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

284 (5)

280

265 to 304

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

301 °C

Not Available

Not Available

NICEATM

280 °C

Not Available

Available

ACD/Labs

265 °C

Not Available

Not Available

OPERA

270 °C

OPERA Model Report

Available

TEST

304 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

36.2 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

113 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

113 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.49e-03 (4)

3.69e-03

6.21e-05 to 3.05e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.21e-05 mmHg

Not Available

Available

ACD/Labs

5.75e-03 mmHg

Not Available

Not Available

OPERA

3.05e-02 mmHg

OPERA Model Report

Available

TEST

1.62e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.66 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.37 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.37

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.14e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.14e-07 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

909 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.61e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.60 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.73e-02 (1)

- - - -

days

Bioconcentration Factor

-

124 (3)

-

122

-

71.2 to 178

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

909 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

909 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.61e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.61e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.60 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.60 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.73e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.73e-02 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

124 (3)

122

71.2 to 178

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

178

Not Available

Available

OPERA

71.2

OPERA Model Report

Available

TEST

122

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,6-Dibromo-3,4-xylenol
2,6-Dibromo-3,4-dimethylphenol
Phenol, 2,6-dibromo-3,4-dimethyl-
22802-40-0 Active CAS-RN
EINECS 245-229-9
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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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