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2-Amino-5-nitrophenol
121-88-0 | DTXSID1020063

Searched by Approved Name: Found 1 result for '2-Amino-5-nitrophenol'.

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Intrinsic Properties

Molecular Formula: C6H6N2O3

Average Mass: 154.125 g/mol

Monoisotopic Mass: 154.037842 g/mol

Structural Identifiers

IUPAC Name: 2-Amino-5-nitrophenol

SMILES: NC1=C(O)C=C(C=C1)[N+]([O-])=O

InChI String: InChI=1S/C6H6N2O3/c7-5-2-1-4(8(10)11)3-6(5)9/h1-3,9H,7H2

InChIKey: DOPJTDJKZNWLRB-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/DTXSID1020063 (accessed July 20, 2018), 2-Amino-5-nitrophenol

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

-

1.19 (5)

-

1.14

-

8.64e-01 to 1.61

-

Water Solubility

-

2.95e-02 (4)

-

2.34e-02

-

3.82e-03 to 6.72e-02

mol/L

Density

-

1.50 (2)

-

1.50

-

1.49 to 1.51

g/cm^3

Flash Point

-

165 (2)

-

165

-

156 to 174

°C

Melting Point

204 (5)

164 (4)

204

165

200 to 209

110 to 216

°C

Boiling Point

-

315 (5)

-

311

-

291 to 364

°C

Surface Tension

-

78.5 (1)

- - - -

dyn/cm

Thermal Conductivity

-

174 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

8.26e-06 (4)

-

4.22e-06

-

2.80e-09 to 2.46e-05

mmHg

Viscosity

-

10.4 (1)

- - - -

cP

LogKoa: Octanol-Air

-

7.85 (1)

- - - - -

Henry's Law

-

5.79e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.69 (1)

- - - - -

Molar Refractivity

-

38.9 (1)

- - - -

cm^3

Molar Volume

-

102 (1)

- - - -

cm^3

Polarizability

-

15.4 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.19 (5)

1.14

8.64e-01 to 1.61

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.99

Not Available

Not Available

NICEATM

8.64e-01

Not Available

Available

ACD/Labs Consensus

1.14

Not Available

Not Available

ACD/Labs

1.61

Not Available

Not Available

OPERA

1.34

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.95e-02 (4)

2.34e-02

3.82e-03 to 6.72e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.72e-02 mol/L

Not Available

Not Available

NICEATM

3.87e-02 mol/L

Not Available

Available

TEST

8.13e-03 mol/L

TEST Report

Not Available

OPERA

3.82e-03 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.50 (2)

1.50

1.49 to 1.51

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51 g/cm^3

Not Available

Not Available

TEST

1.49 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

165 (2)

165

156 to 174

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

174 °C

Not Available

Not Available

TEST

156 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

204 (5)

204

200 to 209

Predicted

164 (4)

165

110 to 216

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

209 °C

TCI

204 °C

Alfa Aesar

200 °C

Alfa Aesar

200 °C

PhysPropNCCT

209 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

110 °C

Not Available

Not Available

NICEATM

216 °C

Not Available

Available

TEST

157 °C

TEST Report

Not Available

OPERA

173 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

315 (5)

311

291 to 364

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

317 °C

Not Available

Not Available

NICEATM

291 °C

Not Available

Available

ACD/Labs

364 °C

Not Available

Not Available

TEST

311 °C

TEST Report

Not Available

OPERA

292 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

78.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

78.5 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

174 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

174 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

8.26e-06 (4)

4.22e-06

2.80e-09 to 2.46e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.42e-07 mmHg

Not Available

Available

ACD/Labs

8.29e-06 mmHg

Not Available

Not Available

TEST

2.46e-05 mmHg

TEST Report

Not Available

OPERA

2.80e-09 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

10.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

10.4 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.85 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.85

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

5.79e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.79e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.69 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.69

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

38.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

38.9 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

102 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

102 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

15.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

15.4 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

97.7 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.78e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.61 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.11e-01 (1)

- - - -

days

Bioconcentration Factor

-

5.08 (3)

-

5.87

-

3.12 to 6.25

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

97.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

97.7 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.78e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.78e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.61 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.11e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.11e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.08 (3)

5.87

3.12 to 6.25

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.25

Not Available

Available

TEST

3.12

TEST Report

Not Available

OPERA

5.87

OPERA Model Report

Available

Found 13 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2-Amino-5-nitrophenol
Phenol, 2-amino-5-nitro-
121-88-0 Active CAS-RN
BRN 0972974
EINECS 204-503-8
3-Hydroxy-4-aminonitrobenzene
2-Hydroxy-4-nitroaniline
NCI C55970
3-Nitro-6-aminophenol
NSC 7087
Rodol YBA
Ursol Yellow Brown A
UNII-0149H05U82 FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5506th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.47e-07

1.30e-05

Ages 12-19

1.06e-07

9.07e-06

Ages 20-65

9.00e-08

6.42e-06

Ages 65+

9.05e-08

9.66e-06

BMI > 30

9.62e-08

8.67e-06

BMI < 30

1.09e-07

6.99e-06

Repro. Age Females

9.39e-08

7.87e-06

Females

1.04e-07

7.68e-06

Males

8.24e-08

6.25e-06

Total

1.13e-07

6.18e-06

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Executive Summary

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