Success!

Failed to copy.

1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-
326-91-0 | DTXSID1059812

Searched by Approved Name: Found 1 result for '1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-'.

Image not found
Wikipedia
Imgnotfound
Intrinsic Properties

Molecular Formula: C8H5F3O2S

Average Mass: 222.18 g/mol

Monoisotopic Mass: 221.996235 g/mol

Structural Identifiers

IUPAC Name: 4,4,4-Trifluoro-1-(thiophen-2-yl)butane-1,3-dione

SMILES: FC(F)(F)C(=O)CC(=O)C1=CC=CS1

InChI String: InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

InChIKey: TXBBUSUXYMIVOS-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID1059812 (accessed July 22, 2018), 1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-

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

1.46 (1)

2.12 (5)

-

1.86

1.46

0.84 to 3.76

-

Water Solubility

-

3.34e-03 (3)

-

1.48e-03

-

1.87e-06 to 8.54e-03

mol/L

Density

-

1.41 (2)

-

1.41

-

1.41 to 1.42

g/cm^3

Flash Point

-

108 (2)

-

108

-

104 to 112

°C

Melting Point

42.0 (1)

63.7 (4)

-

63.7

42.0

37.1 to 90.5

°C

Boiling Point

-

238 (5)

-

236

-

227 to 260

°C

Surface Tension

-

36.6 (2)

-

36.6

-

35.8 to 37.5

dyn/cm

Vapor Pressure

-

7.02e-02 (3)

-

7.74e-02

-

4.71e-02 to 8.60e-02

mmHg

Viscosity

-

1.75 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.09 (1)

- - - - -

Henry's Law

-

1.13e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.48 (1)

- - - - -

Molar Refractivity

-

44.4 (1)

- - - -

cm^3

Molar Volume

-

157 (1)

- - - -

cm^3

Polarizability

-

17.6 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.46 (1)

-

1.46

Predicted

2.12 (5)

1.86

0.84 to 3.76

Experimental

Source

Result

PhysPropNCCT

1.46

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.84

Not Available

Not Available

NICEATM

1.45

Not Available

Available

ACD/Labs Consensus

2.67

Not Available

Not Available

ACD/Labs

3.76

Not Available

Not Available

OPERA

1.86

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.34e-03 (3)

1.48e-03

1.87e-06 to 8.54e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

8.54e-03 mol/L

Not Available

Not Available

NICEATM

1.87e-06 mol/L

Not Available

Available

OPERA

1.48e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (2)

1.41

1.41 to 1.42

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.42 g/cm^3

Not Available

Not Available

TEST

1.41 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

108 (2)

108

104 to 112

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 °C

Not Available

Not Available

TEST

104 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

42.0 (1)

-

42.0

Predicted

63.7 (4)

63.7

37.1 to 90.5

Experimental

Source

Result

PhysPropNCCT

42.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

64.5 °C

Not Available

Not Available

NICEATM

62.9 °C

Not Available

Available

OPERA

37.1 °C

OPERA Model Report

Available

TEST

90.5 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

238 (5)

236

227 to 260

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

260 °C

Not Available

Not Available

NICEATM

230 °C

Not Available

Available

ACD/Labs

227 °C

Not Available

Not Available

OPERA

236 °C

OPERA Model Report

Available

TEST

237 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

36.6 (2)

36.6

35.8 to 37.5

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

35.8 dyn/cm

Not Available

Not Available

TEST

37.5 dyn/cm

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

7.02e-02 (3)

7.74e-02

4.71e-02 to 8.60e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.60e-02 mmHg

Not Available

Available

ACD/Labs

7.74e-02 mmHg

Not Available

Not Available

OPERA

4.71e-02 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.75 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.09

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.13e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.13e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.48 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.48

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

44.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

157 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

157 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.6 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

83.3 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.33e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.92e-01 (1)

- - - -

days

Bioconcentration Factor

-

810 (3)

-

12.1

-

6.08 to 2410

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

83.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

83.3 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.33e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.33e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

4.92e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.92e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

810 (3)

12.1

6.08 to 2410

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2410

Not Available

Available

OPERA

12.1

OPERA Model Report

Available

TEST

6.08

TEST Report

Not Available

Found 27 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,3-Butanedione, 4,4,4-trifluoro-1-(2-thienyl)-
4,4,4-Trifluoro-1-(thiophen-2-yl)butane-1,3-dione
326-91-0 Active CAS-RN
1,1,1-Trifluoro-3-(2-thenoyl)acetone
1,1,1-Trifluoro-4-(2-thienyl)-2,4-butanedione
1-Thenoyl-3,3,3-trifluoroacetone
2-Thenoyltrifluoroacetone
3-(2-Thienoyl)-1,1,1-trifluoroacetone
3,3,3-Trifluoro-1-(2-thenoyl)acetone
4-(2-Thienyl)-1,1,1-trifluoro-2,4-butanedione
4,4,4-Trifluor-1-(2-thienyl)butan-1,3-dion
4,4,4-Trifluoro-1-(2-thienyl)-1,3-butanedione
4,4,4-Trifluoro-1-(2-thienyl)butane-1,3-dione
4,4,4-trifluoro-1-(2-tienil)butano-1,3-diona
NSC 405702
NSC 405703
NSC 405704
NSC 405705
NSC 405706
NSC 66544
Thenoyltrifluoroacetone
Thenoyltrifluoroacetylacetone
α-Thenoyltrifluoroacetone
EINECS 206-316-7
Perfluoroacetyl(2-thenoyl)methane
alpha-Thenoyltrifluoroacetone
UNII-MYQ9MNW7NI FDA Registry Number
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