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Phenol, 4-methoxy-2-nitro-
1568-70-3 | DTXSID80166133

Searched by CAS-RN: Found 1 result for '1568-70-3'.

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Intrinsic Properties

Molecular Formula: C7H7NO4

Average Mass: 169.136 g/mol

Monoisotopic Mass: 169.037508 g/mol

Structural Identifiers

IUPAC Name: 4-Methoxy-2-nitrophenol

SMILES: COC1=CC(=C(O)C=C1)[N+]([O-])=O

InChI String: InChI=1S/C7H7NO4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3

InChIKey: YBUGOACXDPDUIR-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/DTXSID80166133 (accessed July 19, 2018), Phenol, 4-methoxy-2-nitro-

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

2.02 (1)

1.84 (5)

-

1.84

2.02

1.66 to 1.99

-

Water Solubility

1.45e-03 (1)

4.64e-03 (4)

-

4.49e-03

1.45e-03

2.65e-03 to 6.91e-03

mol/L

Density

-

1.37 (2)

-

1.37

-

1.37

g/cm^3

Flash Point

-

128 (2)

-

128

-

127 to 129

°C

Melting Point

78.8 (6)

77.5 (4)

78.8

73.9

76.5 to 81.0

66.0 to 96.5

°C

Boiling Point

-

281 (5)

-

289

-

261 to 294

°C

Surface Tension

-

53.4 (1)

- - - -

dyn/cm

Thermal Conductivity

-

145 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

8.73e-03 (4)

-

1.42e-03

-

7.96e-05 to 3.20e-02

mmHg

Viscosity

-

12.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

6.79 (1)

- - - - -

Henry's Law

1.88e-06 (1)

3.30e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

41.4 (1)

- - - -

cm^3

Molar Volume

-

124 (1)

- - - -

cm^3

Polarizability

-

16.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.02 (1)

-

2.02

Predicted

1.84 (5)

1.84

1.66 to 1.99

Experimental

Source

Result

PhysPropNCCT

2.02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.99

Not Available

Not Available

NICEATM

1.66

Not Available

Available

ACD/Labs Consensus

1.88

Not Available

Not Available

ACD/Labs

1.84

Not Available

Not Available

OPERA

1.83

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.45e-03 (1)

-

1.45e-03

Predicted

4.64e-03 (4)

4.49e-03

2.65e-03 to 6.91e-03

Experimental

Source

Result

PhysPropNCCT

1.45e-03 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.91e-03 mol/L

Not Available

Not Available

NICEATM

4.41e-03 mol/L

Not Available

Available

OPERA

2.65e-03 mol/L

OPERA Model Report

Available

TEST

4.58e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.37 (2)

1.37

1.37

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.37 g/cm^3

Not Available

Not Available

TEST

1.37 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

128 (2)

128

127 to 129

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

129 °C

Not Available

Not Available

TEST

127 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

78.8 (6)

78.8

76.5 to 81.0

Predicted

77.5 (4)

73.9

66.0 to 96.5

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

79.0 °C

TCI

81.0 °C

Merck Millipore

76.5 °C

Alfa Aesar

78.5 °C

Alfa Aesar

78.5 °C

PhysPropNCCT

79.0 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

96.5 °C

Not Available

Not Available

NICEATM

66.0 °C

Not Available

Available

TEST

69.5 °C

TEST Report

Not Available

OPERA

78.2 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

281 (5)

289

261 to 294

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

294 °C

Not Available

Not Available

NICEATM

268 °C

Not Available

Available

ACD/Labs

289 °C

Not Available

Not Available

TEST

293 °C

TEST Report

Not Available

OPERA

261 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

53.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

53.4 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

145 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

145 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.73e-03 (4)

1.42e-03

7.96e-05 to 3.20e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.20e-02 mmHg

Not Available

Available

ACD/Labs

1.29e-03 mmHg

Not Available

Not Available

TEST

1.55e-03 mmHg

TEST Report

Not Available

OPERA

7.96e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

12.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

12.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.79

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental

1.88e-06 (1)

-

-
Predicted

3.30e-06 (1)

-

-
Experimental

Source

Result

PhysPropNCCT

1.88e-06 atm-m3/mole

Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.30e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

41.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.4 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

124 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

124 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

16.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

16.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

225 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.70e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.25e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.05 (3)

-

5.51

-

1.27 to 8.36

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

225 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

225 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.70e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.70e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.55 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.25e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.25e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.05 (3)

5.51

1.27 to 8.36

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.27

Not Available

Available

TEST

5.51

TEST Report

Not Available

OPERA

8.36

OPERA Model Report

Available

Found 4 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Phenol, 4-methoxy-2-nitro-
4-Methoxy-2-nitrophenol
1568-70-3 Active CAS-RN
4-Methoxy-2-nitrophenol
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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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