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2-Mercaptobenzoxazole
2382-96-9 | DTXSID8062363

Searched by CAS-RN: Found 1 result for '2382-96-9'.

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Intrinsic Properties

Molecular Formula: C7H5NOS

Average Mass: 151.18 g/mol

Monoisotopic Mass: 151.009185 g/mol

Structural Identifiers

IUPAC Name: 1,3-Benzoxazole-2-thiol

SMILES: SC1=NC2=CC=CC=C2O1

InChI String: InChI=1S/C7H5NOS/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H,8,10)

InChIKey: FLFWJIBUZQARMD-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/DTXSID8062363 (accessed June 19, 2018), 2-Mercaptobenzoxazole

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

-

2.42 (5)

-

2.41

-

2.10 to 2.73

-

Water Solubility

6.61e-03 (1)

4.94e-03 (3)

-

4.33e-03

6.61e-03

2.67e-03 to 7.83e-03

mol/L

Density

-

1.31 (2)

-

1.31

-

1.27 to 1.35

g/cm^3

Flash Point

-

109 (2)

-

109

-

106 to 113

°C

Melting Point

-

77.7 (4)

-

63.7

-

46.8 to 137

°C

Boiling Point

-

246 (5)

-

251

-

212 to 267

°C

Surface Tension

-

56.6 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.91e-02 (4)

-

2.15e-02

-

6.12e-05 to 3.34e-02

mmHg

Viscosity

-

6.10 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.09 (1)

- - - - -

Henry's Law

-

1.38e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

42.7 (1)

- - - -

cm^3

Molar Volume

-

112 (1)

- - - -

cm^3

Polarizability

-

16.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.42 (5)

2.41

2.10 to 2.73

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.41

Not Available

Not Available

NICEATM

2.65

Not Available

Available

ACD/Labs Consensus

2.10

Not Available

Not Available

ACD/Labs

2.73

Not Available

Not Available

OPERA

2.19

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

6.61e-03 (1)

-

6.61e-03

Predicted

4.94e-03 (3)

4.33e-03

2.67e-03 to 7.83e-03

Experimental

Source

Result

PhysPropNCCT

6.61e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.33e-03 mol/L

Not Available

Not Available

NICEATM

2.67e-03 mol/L

Not Available

Available

OPERA

7.83e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.31 (2)

1.31

1.27 to 1.35

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

TEST

1.27 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

109 (2)

109

106 to 113

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

106 °C

Not Available

Not Available

TEST

113 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

77.7 (4)

63.7

46.8 to 137

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

63.0 °C

Not Available

Not Available

NICEATM

64.5 °C

Not Available

Available

TEST

46.8 °C

TEST Report

Not Available

OPERA

137 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

246 (5)

251

212 to 267

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

267 °C

Not Available

Not Available

NICEATM

212 °C

Not Available

Available

ACD/Labs

251 °C

Not Available

Not Available

TEST

245 °C

TEST Report

Not Available

OPERA

254 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

56.6 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.91e-02 (4)

2.15e-02

6.12e-05 to 3.34e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.00e-02 mmHg

Not Available

Available

ACD/Labs

3.34e-02 mmHg

Not Available

Not Available

TEST

2.30e-02 mmHg

TEST Report

Not Available

OPERA

6.12e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

6.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

6.10 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

1.38e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

42.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

42.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

112 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

112 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

16.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

16.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

413 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.87e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

8.19 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.08e-01 (1)

- - - -

days

Bioconcentration Factor

-

14300 (2)

-

14300

-

14.0 to 28500

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

413 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

413 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.87e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.87e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

8.19 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.19 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.08e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.08e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

14300 (2)

14300

14.0 to 28500

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

28500

Not Available

Available

OPERA

14.0

OPERA Model Report

Available

Found 25 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Mercaptobenzoxazole
1,3-Benzoxazole-2-thiol
2-Benzoxazolethiol
2382-96-9 Active CAS-RN
2(3H)-Benzoxazolethione
1,3-Benzoxazole-2(3H)-thione
1,3-Benzoxazole-2-thiol
1,3-Benzoxazoline-2-thione
2,3-Dihydrobenzoxazole-2-thione
2-Benzoxazolethiol
2-Benzoxazolethione
2-Benzoxazolinethione
2-Benzoxazolylthiol
2-Mercapto-1,3-benzoxazole
Benzoxazol-2-thiol
benzoxazol-2-tiol
BENZOXAZOLE, 2-MERCAPTO-
Benzoxazole-2(3H)-thione
benzoxazole-2-thiol
Benzoxazolinethione
NSC 209084
NSC 2128
EINECS 219-191-9
UNII-7PFU48RAFX FDA Registry Number
14955-23-8 Deleted CAS-RN
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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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