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2-Bromo-4-phenylphenol
15460-07-8 | DTXSID30165671

Searched by CAS-RN: Found 1 result for '15460-07-8'.

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Intrinsic Properties

Molecular Formula: C12H9BrO

Average Mass: 249.107 g/mol

Monoisotopic Mass: 247.983678 g/mol

Structural Identifiers

IUPAC Name: 3-Bromo[1,1'-biphenyl]-4-ol

SMILES: OC1=C(Br)C=C(C=C1)C1=CC=CC=C1

InChI String: InChI=1S/C12H9BrO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H

InChIKey: DZGMMVYPLBTLRQ-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/DTXSID30165671 (accessed June 23, 2018), 2-Bromo-4-phenylphenol

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

4.10 (1)

4.05 (5)

-

4.10

4.10

3.48 to 4.43

-

Water Solubility

-

4.49e-04 (4)

-

3.19e-04

-

5.16e-05 to 1.11e-03

mol/L

Density

-

1.40 (2)

-

1.40

-

1.33 to 1.47

g/cm^3

Flash Point

-

148 (2)

-

148

-

143 to 152

°C

Melting Point

-

106 (4)

-

113

-

84.4 to 115

°C

Boiling Point

-

324 (5)

-

317

-

301 to 350

°C

Surface Tension

-

46.6 (2)

-

46.6

-

45.1 to 48.2

dyn/cm

Thermal Conductivity

-

126 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.28e-04 (4)

-

8.71e-05

-

4.83e-05 to 2.91e-04

mmHg

LogKoa: Octanol-Air

-

8.49 (1)

- - - - -

Henry's Law

-

1.18e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

60.4 (1)

- - - -

cm^3

Molar Volume

-

169 (1)

- - - -

cm^3

Polarizability

-

24.0 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

4.10 (1)

-

4.10

Predicted

4.05 (5)

4.10

3.48 to 4.43

Experimental

Source

Result

Life Chemicals

4.10

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.17

Not Available

Not Available

NICEATM

3.48

Not Available

Available

ACD/Labs Consensus

4.10

Not Available

Not Available

ACD/Labs

4.10

Not Available

Not Available

OPERA

4.43

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

4.49e-04 (4)

3.19e-04

5.16e-05 to 1.11e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.01e-04 mol/L

Not Available

Not Available

NICEATM

5.36e-04 mol/L

Not Available

Available

OPERA

1.11e-03 mol/L

OPERA Model Report

Available

TEST

5.16e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.40 (2)

1.40

1.33 to 1.47

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.47 g/cm^3

Not Available

Not Available

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

148 (2)

148

143 to 152

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

143 °C

Not Available

Not Available

TEST

152 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

106 (4)

113

84.4 to 115

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

115 °C

Not Available

Not Available

NICEATM

113 °C

Not Available

Available

TEST

113 °C

TEST Report

Not Available

OPERA

84.4 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

324 (5)

317

301 to 350

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

350 °C

Not Available

Not Available

NICEATM

301 °C

Not Available

Available

ACD/Labs

312 °C

Not Available

Not Available

TEST

338 °C

TEST Report

Not Available

OPERA

317 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.6 (2)

46.6

45.1 to 48.2

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

48.2 dyn/cm

Not Available

Not Available

TEST

45.1 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

126 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

126 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.28e-04 (4)

8.71e-05

4.83e-05 to 2.91e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.28e-05 mmHg

Not Available

Available

ACD/Labs

2.91e-04 mmHg

Not Available

Not Available

TEST

4.83e-05 mmHg

TEST Report

Not Available

OPERA

8.13e-05 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.18e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.18e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

60.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

60.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

169 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

169 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

24.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

24.0 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

14600 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.07e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

22.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.61e-01 (1)

- - - -

days

Bioconcentration Factor

-

386 (3)

-

258

-

155 to 745

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

14600 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

14600 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.07e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.07e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

22.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

22.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.61e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.61e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

386 (3)

258

155 to 745

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

745

Not Available

Available

TEST

258

TEST Report

Not Available

OPERA

155

OPERA Model Report

Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Bromo-4-phenylphenol
3-Bromo[1,1'-biphenyl]-4-ol
[1,1'-Biphenyl]-4-ol, 3-bromo-
15460-07-8 Active CAS-RN
3-Bromo-4-hydroxybiphenyl
Phenol, 2-bromo-4-phenyl-
UNII-0IO5R7XS20 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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