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Benzo(b)thiophene, 4-methyl-
14315-11-8 | DTXSID10162325

Searched by CAS-RN: Found 1 result for '14315-11-8'.

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Intrinsic Properties

Molecular Formula: C9H8S

Average Mass: 148.22 g/mol

Monoisotopic Mass: 148.034671 g/mol

Structural Identifiers

IUPAC Name: 4-Methyl-1-benzothiophene

SMILES: CC1=C2C=CSC2=CC=C1

InChI String: InChI=1S/C9H8S/c1-7-3-2-4-9-8(7)5-6-10-9/h2-6H,1H3

InChIKey: RPKWIZPGQZKQKY-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/DTXSID10162325 (accessed May 21, 2018), Benzo(b)thiophene, 4-methyl-

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

3.57 (1)

3.74 (5)

-

3.63

3.57

2.82 to 4.84

-

Water Solubility

-

1.80e-03 (4)

-

1.76e-03

-

2.69e-04 to 3.43e-03

mol/L

Density

-

1.15 (2)

-

1.15

-

1.15

g/cm^3

Flash Point

-

78.1 (2)

-

78.1

-

72.4 to 83.8

°C

Melting Point

-

30.1 (4)

-

25.3

-

16.4 to 53.5

°C

Boiling Point

-

242 (5)

-

243

-

228 to 258

°C

Surface Tension

-

43.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

8.00e-02 (4)

-

6.64e-02

-

2.50e-02 to 1.62e-01

mmHg

Viscosity

-

3.79 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.78 (1)

- - - - -

Henry's Law

-

5.29e-04 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.65 (1)

- - - - -

Molar Refractivity

-

47.3 (1)

- - - -

cm^3

Molar Volume

-

129 (1)

- - - -

cm^3

Polarizability

-

18.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

3.57 (1)

-

3.57

Predicted

3.74 (5)

3.63

2.82 to 4.84

Experimental

Source

Result

PhysPropNCCT

3.57

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.54

Not Available

Not Available

NICEATM

2.82

Not Available

Available

ACD/Labs Consensus

3.85

Not Available

Not Available

ACD/Labs

4.84

Not Available

Not Available

OPERA

3.63

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.80e-03 (4)

1.76e-03

2.69e-04 to 3.43e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.69e-04 mol/L

Not Available

Not Available

NICEATM

3.43e-03 mol/L

Not Available

Available

OPERA

1.30e-03 mol/L

OPERA Model Report

Available

TEST

2.21e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (2)

1.15

1.15

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.15 g/cm^3

Not Available

Not Available

TEST

1.15 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

78.1 (2)

78.1

72.4 to 83.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

72.4 °C

Not Available

Not Available

TEST

83.8 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

30.1 (4)

25.3

16.4 to 53.5

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

53.5 °C

Not Available

Not Available

NICEATM

18.7 °C

Not Available

Available

OPERA

16.4 °C

OPERA Model Report

Available

TEST

31.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

242 (5)

243

228 to 258

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

258 °C

Not Available

Not Available

NICEATM

246 °C

Not Available

Available

ACD/Labs

243 °C

Not Available

Not Available

OPERA

228 °C

OPERA Model Report

Available

TEST

233 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

43.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

43.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.00e-02 (4)

6.64e-02

2.50e-02 to 1.62e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.62e-01 mmHg

Not Available

Available

ACD/Labs

5.14e-02 mmHg

Not Available

Not Available

OPERA

8.13e-02 mmHg

OPERA Model Report

Available

TEST

2.50e-02 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.79 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.78 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.78

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.29e-04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.29e-04 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.65 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.65

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

47.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.3 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

129 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

129 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

1550 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.97e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

2.52 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.81e-01 (1)

- - - -

days

Bioconcentration Factor

-

49.1 (3)

-

46.3

-

38.8 to 62.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

1550 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1550 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.97e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.97e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

2.52 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.52 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.81e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.81e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

49.1 (3)

46.3

38.8 to 62.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

62.1

Not Available

Available

OPERA

38.8

OPERA Model Report

Available

TEST

46.3

TEST Report

Not Available

Found 6 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzo(b)thiophene, 4-methyl-
4-Methyl-1-benzothiophene
Benzo[b]thiophene, 4-methyl-
14315-11-8 Active CAS-RN
4-Methylbenzo(b)thiophene
UNII-32573KN5YU FDA Registry Number
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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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