Success!

Failed to copy.

Ethanone, 1-(4-methyl-3-nitrophenyl)-
5333-27-7 | DTXSID9063790

Searched by CAS-RN: Found 1 result for '5333-27-7'.

Image not found
Intrinsic Properties

Molecular Formula: C9H9NO3

Average Mass: 179.175 g/mol

Monoisotopic Mass: 179.058243 g/mol

Structural Identifiers

IUPAC Name: 1-(4-Methyl-3-nitrophenyl)ethan-1-one

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

InChI String: InChI=1S/C9H9NO3/c1-6-3-4-8(7(2)11)5-9(6)10(12)13/h3-5H,1-2H3

InChIKey: YRBBMDOBWRUMEZ-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID9063790 (accessed April 22, 2018), Ethanone, 1-(4-methyl-3-nitrophenyl)-

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

-

1.78 (5)

-

1.87

-

1.52 to 2.04

-

Water Solubility

-

5.51e-03 (4)

-

4.76e-03

-

1.36e-03 to 1.12e-02

mol/L

Density

-

1.22 (2)

-

1.22

-

1.20 to 1.23

g/cm^3

Flash Point

-

114 (2)

-

114

-

108 to 121

°C

Melting Point

-

66.9 (4)

-

72.9

-

37.9 to 83.7

°C

Boiling Point

-

275 (5)

-

275

-

256 to 293

°C

Surface Tension

-

44.8 (1)

- - - -

dyn/cm

Thermal Conductivity

-

142 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

5.16e-03 (4)

-

2.49e-03

-

2.47e-04 to 1.54e-02

mmHg

Viscosity

-

3.61 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.66 (1)

- - - - -

Henry's Law

-

3.87e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.55 (1)

- - - - -

Molar Refractivity

-

47.7 (1)

- - - -

cm^3

Molar Volume

-

149 (1)

- - - -

cm^3

Polarizability

-

18.9 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.78 (5)

1.87

1.52 to 2.04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.04

Not Available

Not Available

NICEATM

1.52

Not Available

Available

ACD/Labs Consensus

1.87

Not Available

Not Available

ACD/Labs

1.95

Not Available

Not Available

OPERA

1.55

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

5.51e-03 (4)

4.76e-03

1.36e-03 to 1.12e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.29e-03 mol/L

Not Available

Not Available

NICEATM

1.12e-02 mol/L

Not Available

Available

OPERA

7.23e-03 mol/L

OPERA Model Report

Available

TEST

1.36e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.22 (2)

1.22

1.20 to 1.23

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.20 g/cm^3

Not Available

Not Available

TEST

1.23 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

114 (2)

114

108 to 121

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

108 °C

Not Available

Not Available

TEST

121 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

66.9 (4)

72.9

37.9 to 83.7

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

83.7 °C

Not Available

Not Available

NICEATM

37.9 °C

Not Available

Available

OPERA

83.7 °C

OPERA Model Report

Available

TEST

62.1 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

275 (5)

275

256 to 293

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

293 °C

Not Available

Not Available

NICEATM

283 °C

Not Available

Available

ACD/Labs

256 °C

Not Available

Not Available

OPERA

270 °C

OPERA Model Report

Available

TEST

275 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.8 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

142 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

142 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

5.16e-03 (4)

2.49e-03

2.47e-04 to 1.54e-02

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.98e-03 mmHg

Not Available

Available

ACD/Labs

1.54e-02 mmHg

Not Available

Not Available

OPERA

2.47e-04 mmHg

OPERA Model Report

Available

TEST

1.00e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

3.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

3.61 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.66 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.66

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

3.87e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.87e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.55 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.55

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

47.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

47.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

149 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

149 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

18.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

18.9 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

155 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.60e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.38e-01 (1)

- - - -

days

Bioconcentration Factor

-

9.93 (3)

-

7.00

-

6.18 to 16.6

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

155 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

155 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.60e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.60e-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

1.38e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.38e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

9.93 (3)

7.00

6.18 to 16.6

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

16.6

Not Available

Available

OPERA

6.18

OPERA Model Report

Available

TEST

7.00

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Ethanone, 1-(4-methyl-3-nitrophenyl)-
1-(4-Methyl-3-nitrophenyl)ethan-1-one
5333-27-7 Active CAS-RN
1-(4-Methyl-3-nitrophenyl)ethanone
NSC 617
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Executive Summary

Imgnotfound