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5-Hydroxy-2-nitrobenzaldehyde
42454-06-8 | DTXSID8022290

Searched by CAS-RN: Found 1 result for '42454-06-8'.

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Intrinsic Properties

Molecular Formula: C7H5NO4

Average Mass: 167.12 g/mol

Monoisotopic Mass: 167.021858 g/mol

Structural Identifiers

IUPAC Name: 5-Hydroxy-2-nitrobenzaldehyde

SMILES: OC1=CC(C=O)=C(C=C1)[N+]([O-])=O

InChI String: InChI=1S/C7H5NO4/c9-4-5-3-6(10)1-2-7(5)8(11)12/h1-4,10H

InChIKey: XLYPHUGUKGMURE-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/DTXSID8022290 (accessed July 22, 2018), 5-Hydroxy-2-nitrobenzaldehyde

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

No Quality Control Notes.

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

1.24 (1)

1.64 (5)

-

1.65

1.24

1.44 to 1.77

-

Water Solubility

-

5.46e-02 (4)

-

3.52e-02

-

8.07e-03 to 1.40e-01

mol/L

Density

-

1.48 (2)

-

1.48

-

1.46 to 1.50

g/cm^3

Flash Point

-

153 (2)

-

153

-

132 to 173

°C

Melting Point

168 (9)

131 (4)

167

129

167 to 172

110 to 157

°C

Boiling Point

-

319 (5)

-

312

-

291 to 373

°C

Surface Tension

-

70.6 (1)

- - - -

dyn/cm

Thermal Conductivity

-

149 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.32e-04 (4)

-

3.43e-04

-

4.30e-06 to 1.44e-03

mmHg

Viscosity

-

7.35 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.72 (1)

- - - - -

Henry's Law

-

5.40e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.67 (1)

- - - - -

Molar Refractivity

-

41.4 (1)

- - - -

cm^3

Molar Volume

-

111 (1)

- - - -

cm^3

Polarizability

-

16.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.24 (1)

-

1.24

Predicted

1.64 (5)

1.65

1.44 to 1.77

Experimental

Source

Result

Synthon-Lab

1.24

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.63

Not Available

Not Available

NICEATM

1.44

Not Available

Available

ACD/Labs Consensus

1.65

Not Available

Not Available

ACD/Labs

1.71

Not Available

Not Available

OPERA

1.77

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.46e-02 (4)

3.52e-02

8.07e-03 to 1.40e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.91e-02 mol/L

Not Available

Not Available

NICEATM

1.40e-01 mol/L

Not Available

Available

TEST

8.07e-03 mol/L

TEST Report

Not Available

OPERA

1.14e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.48 (2)

1.48

1.46 to 1.50

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.50 g/cm^3

Not Available

Not Available

TEST

1.46 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

153 (2)

153

132 to 173

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

173 °C

Not Available

Not Available

TEST

132 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

168 (9)

167

167 to 172

Predicted

131 (4)

129

110 to 157

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

167 °C

TCI

172 °C

SynQuest

167 °C

SynQuest

167 °C

Alfa Aesar

167 °C

Alfa Aesar

167 °C

Matrix Scientific

167 °C

Matrix Scientific

167 °C

PhysPropNCCT

167 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

111 °C

Not Available

Not Available

NICEATM

157 °C

Not Available

Available

TEST

110 °C

TEST Report

Not Available

OPERA

147 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

319 (5)

312

291 to 373

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

316 °C

Not Available

Not Available

NICEATM

291 °C

Not Available

Available

ACD/Labs

373 °C

Not Available

Not Available

TEST

312 °C

TEST Report

Not Available

OPERA

304 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

70.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.6 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

149 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

149 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.32e-04 (4)

3.43e-04

4.30e-06 to 1.44e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.05e-06 mmHg

Not Available

Available

ACD/Labs

4.30e-06 mmHg

Not Available

Not Available

TEST

6.81e-04 mmHg

TEST Report

Not Available

OPERA

1.44e-03 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.35 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.35 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.72

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.40e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.40e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.67 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.67

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

111 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

111 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.

-

110 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.39e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.62e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.85 (2)

-

3.85

-

2.04 to 5.66

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

110 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

110 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.39e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.39e-11 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

1.62e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.62e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.85 (2)

3.85

2.04 to 5.66

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.04

Not Available

Available

OPERA

5.66

OPERA Model Report

Available

Found 8 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
5-Hydroxy-2-nitrobenzaldehyde
Benzaldehyde, 5-hydroxy-2-nitro-
42454-06-8 Active CAS-RN
4-08-00-00250 Beilstein Registry Number
BRN 1910196
EINECS 255-832-9
3-Formyl-4-nitrophenol
NSC 93899
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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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