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3,5-Bis(trifluoromethyl)benzyl bromide
32247-96-4 | DTXSID10186001

Searched by CAS-RN: Found 1 result for '32247-96-4'.

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Intrinsic Properties

Molecular Formula: C9H5BrF6

Average Mass: 307.033 g/mol

Monoisotopic Mass: 305.947882 g/mol

Structural Identifiers

IUPAC Name: 1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene

SMILES: FC(F)(F)C1=CC(=CC(CBr)=C1)C(F)(F)F

InChI String: InChI=1S/C9H5BrF6/c10-4-5-1-6(8(11,12)13)3-7(2-5)9(14,15)16/h1-3H,4H2

InChIKey: ATLQGZVLWOURFU-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/DTXSID10186001 (accessed May 21, 2018), 3,5-Bis(trifluoromethyl)benzyl bromide

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

-

4.60 (5)

-

4.54

-

4.34 to 4.96

-

Water Solubility

-

6.17e-04 (4)

-

6.08e-04

-

2.84e-06 to 1.25e-03

mol/L

Density

-

1.61 (1)

- - - -

g/cm^3

Flash Point

-

35.1 (2)

-

35.1

-

26.1 to 44.0

°C

Melting Point

18.0 (2)

9.67 (4)

18.0

7.57

18.0

9.95e-01 to 22.5

°C

Boiling Point

101 (5)

180 (5)

138

178

46.0 to 138

162 to 207

°C

Vapor Pressure

-

1.86 (4)

-

1.28

-

1.30e-01 to 4.77

mmHg

LogKoa: Octanol-Air

-

4.53 (1)

- - - - -

Henry's Law

-

1.91e-02 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.60 (5)

4.54

4.34 to 4.96

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.81

Not Available

Not Available

NICEATM

4.35

Not Available

Available

ACD/Labs Consensus

4.54

Not Available

Not Available

ACD/Labs

4.34

Not Available

Not Available

OPERA

4.96

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

6.17e-04 (4)

6.08e-04

2.84e-06 to 1.25e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.84e-06 mol/L

Not Available

Not Available

NICEATM

5.74e-05 mol/L

Not Available

Available

OPERA

1.25e-03 mol/L

OPERA Model Report

Available

TEST

1.16e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.61 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

35.1 (2)

35.1

26.1 to 44.0

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

26.1 °C

Not Available

Not Available

TEST

44.0 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

18.0 (2)

18.0

18.0

Predicted

9.67 (4)

7.57

9.95e-01 to 22.5

Experimental

Source

Result

SynQuest

18.0 °C

SynQuest

18.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

22.5 °C

Not Available

Not Available

NICEATM

9.95e-01 °C

Not Available

Available

OPERA

3.45 °C

OPERA Model Report

Available

TEST

11.7 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

101 (5)

138

46.0 to 138

Predicted

180 (5)

178

162 to 207

Experimental

Source

Result

Alfa Aesar

138 °C

Alfa Aesar

138 °C

SynQuest

138 °C

Matrix Scientific

46.0 °C

Matrix Scientific

46.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

207 °C

Not Available

Not Available

NICEATM

178 °C

Not Available

Available

ACD/Labs

178 °C

Not Available

Not Available

OPERA

175 °C

OPERA Model Report

Available

TEST

162 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.86 (4)

1.28

1.30e-01 to 4.77

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.30e-01 mmHg

Not Available

Available

ACD/Labs

1.34 mmHg

Not Available

Not Available

OPERA

4.77 mmHg

OPERA Model Report

Available

TEST

1.21 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.53

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.91e-02 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.91e-02 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1080 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

9.43e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.54 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

8.17e-01 (1)

- - - -

days

Bioconcentration Factor

-

145 (3)

-

130

-

20.9 to 285

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1080 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1080 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

9.43e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.43e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.54 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

8.17e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.17e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

145 (3)

130

20.9 to 285

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

20.9

Not Available

Available

OPERA

130

OPERA Model Report

Available

TEST

285

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
3,5-Bis(trifluoromethyl)benzyl bromide
1-(Bromomethyl)-3,5-bis(trifluoromethyl)benzene
Benzene, 1-(bromomethyl)-3,5-bis(trifluoromethyl)-
32247-96-4 Active CAS-RN
EINECS 250-971-1
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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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