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1H-benzotriazole-4-carboxylic acid
62972-61-6 | DTXSID10212177

Searched by Approved Name: Found 1 result for '1H-Benzotriazole-7-carboxylic acid'.

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Intrinsic Properties

Molecular Formula: C7H5N3O2

Average Mass: 163.136 g/mol

Monoisotopic Mass: 163.038176 g/mol

Structural Identifiers

IUPAC Name: 2H-Benzotriazole-4-carboxylic acid

SMILES: OC(=O)C1=CC=CC2=C1N=NN2

InChI String: InChI=1S/C7H5N3O2/c11-7(12)4-2-1-3-5-6(4)9-10-8-5/h1-3H,(H,11,12)(H,8,9,10)

InChIKey: KFJDQPJLANOOOB-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/DTXSID10212177 (accessed April 25, 2018), 1H-benzotriazole-4-carboxylic acid

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

-

8.79e-01 (5)

-

8.19e-01

-

5.61e-01 to 1.38

-

Water Solubility

-

3.07e-02 (4)

-

3.56e-02

-

5.33e-05 to 5.17e-02

mol/L

Density

-

1.57 (2)

-

1.57

-

1.53 to 1.62

g/cm^3

Flash Point

-

216 (2)

-

216

-

202 to 230

°C

Melting Point

-

195 (4)

-

207

-

158 to 210

°C

Boiling Point

-

371 (5)

-

359

-

298 to 456

°C

Surface Tension

-

103 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.27e-08 (3)

-

4.18e-09

-

1.16e-10 to 6.37e-08

mmHg

LogKoa: Octanol-Air

-

7.85 (1)

- - - - -

Henry's Law

-

2.24e-09 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.76 (1)

- - - - -

Molar Refractivity

-

41.6 (1)

- - - -

cm^3

Molar Volume

-

101 (1)

- - - -

cm^3

Polarizability

-

16.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

8.79e-01 (5)

8.19e-01

5.61e-01 to 1.38

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.05

Not Available

Not Available

NICEATM

5.81e-01

Not Available

Available

ACD/Labs Consensus

1.38

Not Available

Not Available

ACD/Labs

8.19e-01

Not Available

Not Available

OPERA

5.61e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.07e-02 (4)

3.56e-02

5.33e-05 to 5.17e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.17e-02 mol/L

Not Available

Not Available

NICEATM

5.33e-05 mol/L

Not Available

Available

OPERA

5.11e-02 mol/L

OPERA Model Report

Available

TEST

2.01e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.57 (2)

1.57

1.53 to 1.62

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.62 g/cm^3

Not Available

Not Available

TEST

1.53 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

216 (2)

216

202 to 230

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

230 °C

Not Available

Not Available

TEST

202 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

195 (4)

207

158 to 210

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

158 °C

Not Available

Not Available

NICEATM

208 °C

Not Available

Available

OPERA

210 °C

OPERA Model Report

Available

TEST

205 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

371 (5)

359

298 to 456

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

386 °C

Not Available

Not Available

NICEATM

356 °C

Not Available

Available

ACD/Labs

456 °C

Not Available

Not Available

OPERA

298 °C

OPERA Model Report

Available

TEST

359 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

103 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

103 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.27e-08 (3)

4.18e-09

1.16e-10 to 6.37e-08

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.16e-10 mmHg

Not Available

Available

ACD/Labs

4.18e-09 mmHg

Not Available

Not Available

OPERA

6.37e-08 mmHg

OPERA Model Report

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

2.24e-09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.24e-09 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.76 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.76

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

41.6 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.6 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

101 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

101 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

16.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

16.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

61.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.89e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.10 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.18e-01 (1)

- - - -

days

Bioconcentration Factor

-

1.56 (3)

-

8.43e-01

-

4.91e-01 to 3.34

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

61.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

61.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.89e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.89e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.10 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.18e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.18e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1.56 (3)

8.43e-01

4.91e-01 to 3.34

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.91e-01

Not Available

Available

OPERA

3.34

OPERA Model Report

Available

TEST

8.43e-01

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1H-benzotriazole-4-carboxylic acid
2H-Benzotriazole-4-carboxylic acid
2H-1,2,3-Benzotriazole-4-carboxylic acid
62972-61-6 Active CAS-RN
Benzotriazole-7-cooh
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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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