Success!

Failed to copy.

.alpha.,.beta.,.beta.-Trifluorostyrene
447-14-3 | DTXSID1060003

Searched by CAS-RN: Found 1 result for '447-14-3'.

Image not found
Intrinsic Properties

Molecular Formula: C8H5F3

Average Mass: 158.123 g/mol

Monoisotopic Mass: 158.034335 g/mol

Structural Identifiers

IUPAC Name: (Trifluoroethenyl)benzene

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

InChI String: InChI=1S/C8H5F3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H

InChIKey: SUTQSIHGGHVXFK-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID1060003 (accessed July 23, 2018), .alpha.,.beta.,.beta.-Trifluorostyrene

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.01 (5)

-

2.88

-

2.45 to 4.01

-

Water Solubility

-

1.36e-03 (4)

-

1.34e-03

-

4.65e-04 to 2.32e-03

mol/L

Density

-

1.23 (2)

-

1.23

-

1.19 to 1.27

g/cm^3

Flash Point

-

43.2 (2)

-

43.2

-

32.2 to 54.2

°C

Melting Point

-

-37.2 (4)

-

-32.2

-

-62.2 to -22.2

°C

Boiling Point

-

129 (5)

-

141

-

73.4 to 150

°C

Surface Tension

-

24.1 (1)

- - - -

dyn/cm

Vapor Pressure

-

60.0 (4)

-

6.71

-

4.62 to 222

mmHg

LogKoa: Octanol-Air

-

3.87 (1)

- - - - -

Henry's Law

-

3.90e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.46 (1)

- - - - -

Molar Refractivity

-

36.5 (1)

- - - -

cm^3

Molar Volume

-

133 (1)

- - - -

cm^3

Polarizability

-

14.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.01 (5)

2.88

2.45 to 4.01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.92

Not Available

Not Available

NICEATM

2.77

Not Available

Available

ACD/Labs Consensus

2.45

Not Available

Not Available

ACD/Labs

2.88

Not Available

Not Available

OPERA

4.01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.36e-03 (4)

1.34e-03

4.65e-04 to 2.32e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.41e-03 mol/L

Not Available

Not Available

NICEATM

4.65e-04 mol/L

Not Available

Available

OPERA

1.27e-03 mol/L

OPERA Model Report

Available

TEST

2.32e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.23 (2)

1.23

1.19 to 1.27

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.19 g/cm^3

Not Available

Not Available

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

43.2 (2)

43.2

32.2 to 54.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

32.2 °C

Not Available

Not Available

TEST

54.2 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-37.2 (4)

-32.2

-62.2 to -22.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-62.2 °C

Not Available

Not Available

NICEATM

-22.2 °C

Not Available

Available

OPERA

-30.9 °C

OPERA Model Report

Available

TEST

-33.4 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

129 (5)

141

73.4 to 150

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

150 °C

Not Available

Not Available

NICEATM

144 °C

Not Available

Available

ACD/Labs

141 °C

Not Available

Not Available

OPERA

138 °C

OPERA Model Report

Available

TEST

73.4 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

24.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.1 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

60.0 (4)

6.71

4.62 to 222

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.04 mmHg

Not Available

Available

ACD/Labs

7.39 mmHg

Not Available

Not Available

OPERA

4.62 mmHg

OPERA Model Report

Available

TEST

222 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.87 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.87

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.90e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.90e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.46 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.46

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

36.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

133 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

133 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

14.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

394 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.19e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.19 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.68e-01 (1)

- - - -

days

Bioconcentration Factor

-

31.5 (2)

-

31.5

-

18.8 to 44.2

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

394 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

394 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.19e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.19e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.19 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.68e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.68e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

31.5 (2)

31.5

18.8 to 44.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

44.2

Not Available

Available

OPERA

18.8

OPERA Model Report

Available

Found 11 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
.alpha.,.beta.,.beta.-Trifluorostyrene
(Trifluoroethenyl)benzene
Benzene, (1,2,2-trifluoroethenyl)-
447-14-3 Active CAS-RN
4-05-00-01344 Beilstein Registry Number
BRN 1908586
EINECS 207-180-1
NSC 121160
(Trifluoroethenyl)benzene
Trifluorostyrene
alpha,beta,beta-Trifluorostyrene
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound