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Benzoic acid, 4-fluoro-
456-22-4 | DTXSID9060023

Searched by CAS-RN: Found 1 result for '456-22-4'.

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Intrinsic Properties

Molecular Formula: C7H5FO2

Average Mass: 140.113 g/mol

Monoisotopic Mass: 140.027358 g/mol

Structural Identifiers

IUPAC Name: 4-Fluorobenzoic acid

SMILES: OC(=O)C1=CC=C(F)C=C1

InChI String: InChI=1S/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)

InChIKey: BBYDXOIZLAWGSL-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/DTXSID9060023 (accessed June 19, 2018), Benzoic acid, 4-fluoro-

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

2.07 (1)

2.00 (5)

-

2.05

2.07

1.81 to 2.07

-

Water Solubility

8.56e-03 (1)

1.90e-02 (4)

-

1.70e-02

8.56e-03

1.02e-02 to 3.17e-02

mol/L

Density

-

1.32 (2)

-

1.32

-

1.32

g/cm^3

Flash Point

-

123 (2)

-

123

-

107 to 138

°C

Melting Point

185 (1)

118 (4)

-

130

185

51.6 to 161

°C

Boiling Point

-

250 (5)

-

251

-

245 to 254

°C

Surface Tension

-

46.0 (1)

- - - -

dyn/cm

Vapor Pressure

-

3.89e-03 (4)

-

2.87e-03

-

4.48e-04 to 9.36e-03

mmHg

LogKoa: Octanol-Air

-

5.92 (1)

- - - - -

Henry's Law

-

2.12e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.54 (1)

- - - - -

Molar Refractivity

-

33.2 (1)

- - - -

cm^3

Molar Volume

-

106 (1)

- - - -

cm^3

Polarizability

-

13.2 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.07 (1)

-

2.07

Predicted

2.00 (5)

2.05

1.81 to 2.07

Experimental

Source

Result

PhysPropNCCT

2.07

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.07

Not Available

Not Available

NICEATM

1.81

Not Available

Available

ACD/Labs Consensus

2.05

Not Available

Not Available

ACD/Labs

2.07

Not Available

Not Available

OPERA

1.98

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

8.56e-03 (1)

-

8.56e-03

Predicted

1.90e-02 (4)

1.70e-02

1.02e-02 to 3.17e-02

Experimental

Source

Result

PhysPropNCCT

8.56e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.02e-02 mol/L

Not Available

Not Available

NICEATM

3.17e-02 mol/L

Not Available

Available

OPERA

1.07e-02 mol/L

OPERA Model Report

Available

TEST

2.34e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.32 (2)

1.32

1.32

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.32 g/cm^3

Not Available

Not Available

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

123 (2)

123

107 to 138

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

107 °C

Not Available

Not Available

TEST

138 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

185 (1)

-

185

Predicted

118 (4)

130

51.6 to 161

Experimental

Source

Result

PhysPropNCCT

185 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

51.6 °C

Not Available

Not Available

NICEATM

161 °C

Not Available

Available

OPERA

129 °C

OPERA Model Report

Available

TEST

132 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

250 (5)

251

245 to 254

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

245 °C

Not Available

Not Available

NICEATM

246 °C

Not Available

Available

ACD/Labs

254 °C

Not Available

Not Available

OPERA

254 °C

OPERA Model Report

Available

TEST

251 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

46.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.0 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

3.89e-03 (4)

2.87e-03

4.48e-04 to 9.36e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.88e-03 mmHg

Not Available

Available

ACD/Labs

9.36e-03 mmHg

Not Available

Not Available

OPERA

4.48e-04 mmHg

OPERA Model Report

Available

TEST

1.86e-03 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.92 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.92

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.12e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.12e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.54 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.54

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

33.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

33.2 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

106 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

106 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

13.2 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

13.2 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

45.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.64e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.51 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

2.50e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.84 (3)

-

2.88

-

9.02e-01 to 4.74

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

45.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

45.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.64e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.64e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.51 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

2.50e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.50e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.84 (3)

2.88

9.02e-01 to 4.74

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.02e-01

Not Available

Available

OPERA

4.74

OPERA Model Report

Available

TEST

2.88

TEST Report

Not Available

Found 13 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzoic acid, 4-fluoro-
4-Fluorobenzoic acid
456-22-4 Active CAS-RN
4-Fluorbenzoesaure
4-fluorobenzoic acid
Acide 4-fluorobenzoique
acido 4-fluorobenzoico
Benzoic acid, p-fluoro-
NSC 10321
p-Fluorobenzoic acid
EINECS 207-259-0
UNII-V5ROO2HOU4 FDA Registry Number
para-fluorobenzoic acid
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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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