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Pyridine, 4-bromo-, compound with borane (3)
56898-53-4 | DTXSID10205428

Searched by CAS-RN: Found 1 result for '56898-53-4'.

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Intrinsic Properties

Molecular Formula: C5H7BBrN

Average Mass: 171.83 g/mol

Monoisotopic Mass: 170.985492 g/mol

Structural Identifiers

IUPAC Name: Borane--4-bromopyridine (1/1)

SMILES: B.BrC1=CC=NC=C1

InChI String: InChI=1S/C5H4BrN.BH3/c6-5-1-3-7-4-2-5;/h1-4H;1H3

InChIKey: LDMVDBYQYUAWBI-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/DTXSID10205428 (accessed May 25, 2018), Pyridine, 4-bromo-, compound with borane (3)

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

-

1.52 (4)

-

1.53

-

1.36 to 1.67

-

Water Solubility

-

1.58e-01 (3)

-

8.70e-02

-

3.42e-02 to 3.53e-01

mol/L

Density

-

1.55 (1)

- - - -

g/cm^3

Flash Point

-

66.4 (2)

-

66.4

-

65.8 to 67.1

°C

Melting Point

-

20.3 (3)

-

11.1

-

3.48 to 46.2

°C

Boiling Point

-

180 (4)

-

180

-

172 to 185

°C

Surface Tension

-

37.0 (1)

- - - -

dyn/cm

Thermal Conductivity

-

131 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

22.9 (4)

-

1.76

-

9.68e-01 to 87.3

mmHg

Viscosity

-

1.71 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.50 (1)

- - - - -

Henry's Law

-

1.97e-05 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.52 (4)

1.53

1.36 to 1.67

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.36

Not Available

Available

ACD/Labs Consensus

1.51

Not Available

Not Available

ACD/Labs

1.54

Not Available

Not Available

OPERA

1.67

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.58e-01 (3)

8.70e-02

3.42e-02 to 3.53e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

8.70e-02 mol/L

Not Available

Available

OPERA

3.53e-01 mol/L

OPERA Model Report

Available

TEST

3.42e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.55 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

66.4 (2)

66.4

65.8 to 67.1

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

65.8 °C

Not Available

Not Available

TEST

67.1 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

20.3 (3)

11.1

3.48 to 46.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

46.2 °C

Not Available

Available

OPERA

3.48 °C

OPERA Model Report

Available

TEST

11.1 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

180 (4)

180

172 to 185

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

176 °C

Not Available

Available

ACD/Labs

185 °C

Not Available

Not Available

OPERA

185 °C

OPERA Model Report

Available

TEST

172 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

37.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

37.0 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

131 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

131 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

22.9 (4)

1.76

9.68e-01 to 87.3

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

87.3 mmHg

Not Available

Available

ACD/Labs

9.68e-01 mmHg

Not Available

Not Available

OPERA

1.57 mmHg

OPERA Model Report

Available

TEST

1.94 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

1.71 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.71 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.50 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.50

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.97e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.97e-05 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

47.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

6.43e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

11.4 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.68e-01 (1)

- - - -

days

Bioconcentration Factor

-

25.1 (3)

-

14.4

-

9.85 to 51.1

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

47.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

47.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

6.43e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.43e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

11.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.4 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.68e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.68e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

25.1 (3)

14.4

9.85 to 51.1

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

51.1

Not Available

Available

OPERA

9.85

OPERA Model Report

Available

TEST

14.4

TEST Report

Not Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Pyridine, 4-bromo-, compound with borane (3)
Borane--4-bromopyridine (1/1)
Borane, compd. with 4-bromopyridine (1:1)
56898-53-4 Active 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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Executive Summary

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