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1,2,3-Benzotriazole
95-14-7 | DTXSID6020147

Searched by CAS-RN: Found 1 result for '95-14-7'.

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Intrinsic Properties

Molecular Formula: C6H5N3

Average Mass: 119.127 g/mol

Monoisotopic Mass: 119.048347 g/mol

Structural Identifiers

IUPAC Name: 1H-Benzotriazole

SMILES: N1N=NC2=C1C=CC=C2

InChI String: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)

InChIKey: QRUDEWIWKLJBPS-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/DTXSID6020147 (accessed April 25, 2018), 1,2,3-Benzotriazole

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

1.44 (1)

1.23 (5)

-

1.30

1.44

7.97e-01 to 1.54

-

Water Solubility

1.66e-01 (1)

9.25e-02 (4)

-

5.98e-02

1.66e-01

2.63e-02 to 2.24e-01

mol/L

Density

-

1.35 (2)

-

1.35

-

1.35

g/cm^3

Flash Point

-

167 (2)

-

167

-

148 to 186

°C

Melting Point

97.9 (12)

111 (4)

97.8

116

96.0 to 100

85.2 to 127

°C

Boiling Point

278 (6)

325 (5)

277

330

203 to 359

297 to 359

°C

Surface Tension

-

56.0 (2)

-

56.0

-

38.0 to 74.0

dyn/cm

Thermal Conductivity

-

130 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.44e-02 (4)

-

3.03e-05

-

2.00e-06 to 5.75e-02

mmHg

Viscosity

-

2.75 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.03 (1)

- - - - -

Henry's Law

-

2.40e-08 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.72 (1)

- - - - -

Molar Refractivity

-

34.7 (1)

- - - -

cm^3

Molar Volume

-

88.3 (1)

- - - -

cm^3

Polarizability

-

13.8 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

1.44 (1)

-

1.44

Predicted

1.23 (5)

1.30

7.97e-01 to 1.54

Experimental

Source

Result

PhysPropNCCT

1.44

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.17

Not Available

Not Available

NICEATM

7.97e-01

Not Available

Available

ACD/Labs Consensus

1.54

Not Available

Not Available

ACD/Labs

1.34

Not Available

Not Available

OPERA

1.30

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

1.66e-01 (1)

-

1.66e-01

Predicted

9.25e-02 (4)

5.98e-02

2.63e-02 to 2.24e-01

Experimental

Source

Result

PhysPropNCCT

1.66e-01 mol/L

Predicted

Source

Result

Calculation Details

QMRF

TEST

2.63e-02 mol/L

Not Available

Not Available

EPISUITE

5.00e-02 mol/L

Not Available

Not Available

NICEATM

2.24e-01 mol/L

Not Available

Available

OPERA

6.96e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.35 (2)

1.35

1.35

Predicted

Source

Result

Calculation Details

QMRF

TEST

1.35 g/cm^3

TEST Report

Not Available

ACD/Labs

1.35 g/cm^3

Not Available

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

167 (2)

167

148 to 186

Predicted

Source

Result

Calculation Details

QMRF

TEST

148 °C

TEST Report

Not Available

ACD/Labs

186 °C

Not Available

Not Available

Melting Point

Average

Median

Range

Experimental

97.9 (12)

97.8

96.0 to 100

Predicted

111 (4)

116

85.2 to 127

Experimental

Source

Result

Jean-Claude Bradley Open Melting Point Dataset

98.0 °C

Jean-Claude Bradley Open Melting Point Dataset

97.0 °C

Jean-Claude Bradley Open Melting Point Dataset

100 °C

Oxford University Chemical Safety Data (No longer updated)

97.0 °C

TCI

98.0 °C

Biosynth

96.0 °C

Merck Millipore

97.0 °C

SynQuest

98.5 °C

SynQuest

98.5 °C

Alfa Aesar

97.5 °C

Alfa Aesar

97.5 °C

PhysPropNCCT

100 °C

Predicted

Source

Result

Calculation Details

QMRF

TEST

127 °C

Not Available

Not Available

EPISUITE

85.2 °C

Not Available

Not Available

NICEATM

127 °C

Not Available

Available

OPERA

106 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

278 (6)

277

203 to 359

Predicted

325 (5)

330

297 to 359

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

350 °C

Alfa Aesar

204 °C

Alfa Aesar

204 °C

SynQuest

203 °C

Biosynth

359 °C

PhysPropNCCT

350 °C

Predicted

Source

Result

Calculation Details

QMRF

TEST

304 °C

TEST Report

Not Available

EPISUITE

297 °C

Not Available

Not Available

NICEATM

330 °C

Not Available

Available

ACD/Labs

359 °C

Not Available

Not Available

OPERA

336 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

56.0 (2)

56.0

38.0 to 74.0

Predicted

Source

Result

Calculation Details

QMRF

TEST

38.0 dyn/cm

Not Available

Not Available

ACD/Labs

74.0 dyn/cm

Not Available

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

130 mW/(m*K)

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.44e-02 (4)

3.03e-05

2.00e-06 to 5.75e-02

Predicted

Source

Result

Calculation Details

QMRF

TEST

5.75e-02 mmHg

Not Available

Not Available

NICEATM

2.00e-06 mmHg

Not Available

Available

ACD/Labs

2.42e-05 mmHg

Not Available

Not Available

OPERA

3.63e-05 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.75 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.75 cP

Not Available

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.03

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

2.40e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.40e-08 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.72 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.72

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

34.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

34.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

88.3 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

88.3 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

13.8 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

13.8 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

49.0 (1)

57.7 (2)

-

57.7

49.0

53.0 to 62.4

L/kg

Atmos. Hydroxylation Rate

-

2.29e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.01 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.36e-01 (1)

- - - -

days

Bioaccumulation Factor

-

3.51 (1)

- - - - -

Bioconcentration Factor

-

5.87 (5)

-

4.14

-

3.51 to 10.9

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental

49.0 (1)

-

49.0

Predicted

57.7 (2)

57.7

53.0 to 62.4

Experimental

Source

Result

PhysPropNCCT

49.0 L/kg

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

62.4 L/kg

Not Available

Not Available

OPERA

53.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.29e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.29e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.01 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.36e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.36e-01 days

OPERA Model Report

Available

Bioaccumulation Factor

Average

Median

Range

Experimental - - -
Predicted

3.51 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.51

Not Available

Not Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5.87 (5)

4.14

3.51 to 10.9

Predicted

Source

Result

Calculation Details

QMRF

TEST

10.9

Not Available

Not Available

EPISUITE

3.51

Not Available

Not Available

EPISUITE

4.14

Not Available

Not Available

NICEATM

6.67

Not Available

Available

OPERA

4.14

OPERA Model Report

Available

Found 50 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1,2,3-Benzotriazole
1H-Benzotriazole
1H-1,2,3-Benzotriazole
95-14-7 Active CAS-RN
1H-Benzotriazole
4-26-00-00093 Beilstein Registry Number
1,2,3-1H-Benzotriazole
1,2,3-Triaza-1H-indene
1,2,3-Triazaindene
1,2-AMINOAZOPHENYLENE
1H-1,2,3-Benzotriazole
1H-Benzotraizole
1H-BENZOTRIAZOL
2,3-Diazaindole
Azimidobenzene
Aziminobenzene
Benzene azimide
Benzisotriazole
Benzotriazol
Benzotriazole
C.V.I. Liquid
Cobratec 35G
Cobratec 99
Irgastab I 489
Kemitec TT
NSC 3058
Rusmin R
Seetec BT
Seetec BT-R
Verzone Crystal
1,2,-Aminozophenylene
Benztriazole
BRN 0112133
Cobratec #99
EINECS 202-394-1
NCI-C03521
NSC-3058
UNII-86110UXM5Y FDA Registry Number
BTA
115773-98-3 Deleted CAS-RN
116421-31-9 Deleted CAS-RN
1334724-96-7 Deleted CAS-RN
152206-50-3 Deleted CAS-RN
197463-08-4 Deleted CAS-RN
25377-81-5 Deleted CAS-RN
27556-51-0 Deleted CAS-RN
28880-01-5 Deleted CAS-RN
70644-74-5 Deleted CAS-RN
83202-91-9 Deleted CAS-RN
94160-69-7 Deleted CAS-RN
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

261st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

3.60e-05

2.74e-03

Ages 12-19

2.46e-05

2.05e-03

Ages 20-65

2.18e-05

1.52e-03

Ages 65+

1.61e-05

2.01e-03

BMI > 30

2.21e-05

1.03e-03

BMI < 30

2.51e-05

1.58e-03

Repro. Age Females

3.32e-05

1.89e-03

Females

3.05e-05

1.78e-03

Males

2.45e-05

1.43e-03

Total

2.40e-05

1.88e-03

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Executive Summary

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