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1-Hydroxybenzotriazole
2592-95-2 | DTXSID3044627

Searched by Approved Name: Found 1 result for '1H-Benzotriazol-1-ol'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C6H5N3O

Average Mass: 135.126 g/mol

Monoisotopic Mass: 135.043262 g/mol

Structural Identifiers

IUPAC Name: 1H-Benzotriazol-1-ol

SMILES: ON1N=NC2=C1C=CC=C2

InChI String: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H

InChIKey: ASOKPJOREAFHNY-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/DTXSID3044627 (accessed April 24, 2018), 1-Hydroxybenzotriazole

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

0.69 (1)

3.74e-01 (5)

-

4.28e-01

0.69

-0.127 to 7.70e-01

-

Water Solubility

-

1.60e-01 (4)

-

4.43e-02

-

2.96e-02 to 5.23e-01

mol/L

Density

-

1.41 (2)

-

1.41

-

1.32 to 1.51

g/cm^3

Flash Point

-

160 (2)

-

160

-

158 to 162

°C

Melting Point

158 (4)

123 (4)

158

122

158 to 159

101 to 148

°C

Boiling Point

-

304 (5)

-

302

-

274 to 345

°C

Surface Tension

-

66.9 (1)

- - - -

dyn/cm

Vapor Pressure

-

2.69e-04 (4)

-

2.69e-05

-

6.77e-08 to 1.02e-03

mmHg

LogKoa: Octanol-Air

-

6.29 (1)

- - - - -

Henry's Law

-

2.01e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.74 (1)

- - - - -

Molar Refractivity

-

36.0 (1)

- - - -

cm^3

Molar Volume

-

89.4 (1)

- - - -

cm^3

Polarizability

-

14.3 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

0.69 (1)

-

0.69

Predicted

3.74e-01 (5)

4.28e-01

-0.127 to 7.70e-01

Experimental

Source

Result

PhysPropNCCT

0.69

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.11

Not Available

Not Available

NICEATM

-0.127

Not Available

Available

ACD/Labs Consensus

4.28e-01

Not Available

Not Available

ACD/Labs

0.69

Not Available

Not Available

OPERA

7.70e-01

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

1.60e-01 (4)

4.43e-02

2.96e-02 to 5.23e-01

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.23e-01 mol/L

Not Available

Not Available

NICEATM

4.99e-02 mol/L

Not Available

Available

TEST

2.96e-02 mol/L

TEST Report

Not Available

OPERA

3.86e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.41 (2)

1.41

1.32 to 1.51

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.51 g/cm^3

Not Available

Not Available

TEST

1.32 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

160 (2)

160

158 to 162

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

162 °C

Not Available

Not Available

TEST

158 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

158 (4)

158

158 to 159

Predicted

123 (4)

122

101 to 148

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

304 (5)

302

274 to 345

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

285 °C

Not Available

Not Available

NICEATM

302 °C

Not Available

Available

ACD/Labs

345 °C

Not Available

Not Available

TEST

274 °C

TEST Report

Not Available

OPERA

315 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

66.9 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

66.9 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.69e-04 (4)

2.69e-05

6.77e-08 to 1.02e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.77e-08 mmHg

Not Available

Available

ACD/Labs

3.28e-05 mmHg

Not Available

Not Available

TEST

2.10e-05 mmHg

TEST Report

Not Available

OPERA

1.02e-03 mmHg

OPERA Model Report

Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

6.29 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.29

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.01e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.01e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.74 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.74

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

36.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

36.0 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

89.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

89.4 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

14.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

14.3 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

41.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

4.63e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.11 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.07e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.39 (3)

-

4.91

-

2.43e-01 to 5.01

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

41.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

41.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

4.63e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.63e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

3.11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.11 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.07e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.07e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.39 (3)

4.91

2.43e-01 to 5.01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.43e-01

Not Available

Available

TEST

4.91

TEST Report

Not Available

OPERA

5.01

OPERA Model Report

Available

Found 21 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-Hydroxybenzotriazole
1H-Benzotriazol-1-ol
1H-1,2,3-Benzotriazole, 1-hydroxy-
2592-95-2 Active CAS-RN
1H-Benzotriazole, 1-hydroxy-
1-Benzotriazolol
1-hidroxibenzotriazol
1-Hydroxy-1,2,3-benzotriazole
1-Hydroxy-1H-Benzotriazole
1-Hydroxybenzotriazol
1-Hydroxybenzotriazole
Benzazimidol
N-Hydroxy-1,2,3-benzotriazole
N-Hydroxybenzotriazole
Benzazimidol hydrate
BRN 0004515
EINECS 219-989-7
N-Hydroxybenzotriazole hydrate
1-Hydroxybenzotriazole hydrate
1-Hydroxy-1H-benzotriazole hydrate
UNII-A2T929DMG4 FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

7335th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.67e-08

2.68e-06

Ages 12-19

2.52e-08

3.58e-06

Ages 20-65

2.56e-08

3.55e-06

Ages 65+

2.04e-08

2.88e-06

BMI > 30

1.82e-08

1.90e-06

BMI < 30

2.66e-08

3.26e-06

Repro. Age Females

2.08e-08

3.21e-06

Females

1.87e-08

2.90e-06

Males

1.75e-08

1.78e-06

Total

2.44e-08

2.86e-06

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