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C.I. Basic Red 14 chloride
12217-48-0 | DTXSID0041723

Searched by CAS-RN: Found 1 result for '12217-48-0'.

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Intrinsic Properties

Molecular Formula: C23H26ClN3

Average Mass: 379.93 g/mol

Monoisotopic Mass: 379.181526 g/mol

Structural Identifiers

IUPAC Name: 2-[(E)-2-{4-[(2-Cyanoethyl)(methyl)amino]phenyl}ethenyl]-1,3,3-trimethyl-3H-indol-1-ium chloride

SMILES: [Cl-].CN(CCC#N)C1=CC=C(C=CC2=[N+](C)C3=CC=CC=C3C2(C)C)C=C1

InChI String: InChI=1S/C23H26N3.ClH/c1-23(2)20-8-5-6-9-21(20)26(4)22(23)15-12-18-10-13-19(14-11-18)25(3)17-7-16-24;/h5-6,8-15H,7,17H2,1-4H3;1H/q+1;/p-1

InChIKey: NJIRSTSECXKPCO-UHFFFAOYSA-M

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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/DTXSID0041723 (accessed June 23, 2018), C.I. Basic Red 14 chloride

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

-

2.07 (3)

-

7.72e-01

-

0.4 to 5.04

-

Water Solubility

-

7.43e-04 (4)

-

1.49e-04

-

3.95e-06 to 2.67e-03

mol/L

Density

-

1.06 (1)

- - - -

g/cm^3

Flash Point

-

270 (1)

- - - -

°C

Melting Point

-

176 (4)

-

155

-

119 to 274

°C

Boiling Point

-

429 (4)

-

386

-

314 to 632

°C

Vapor Pressure

-

4.04e-06 (3)

-

4.95e-08

-

2.59e-08 to 1.21e-05

mmHg

LogKoa: Octanol-Air

-

11.7 (1)

- - - - -

Henry's Law

-

6.10e-08 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

2.07 (3)

7.72e-01

0.4 to 5.04

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.4

Not Available

Not Available

NICEATM

7.72e-01

Not Available

Available

OPERA

5.04

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.43e-04 (4)

1.49e-04

3.95e-06 to 2.67e-03

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.67e-03 mol/L

Not Available

Not Available

NICEATM

2.43e-04 mol/L

Not Available

Available

OPERA

5.40e-05 mol/L

OPERA Model Report

Available

TEST

3.95e-06 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.06 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

270 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

270 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

176 (4)

155

119 to 274

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

274 °C

Not Available

Not Available

NICEATM

119 °C

Not Available

Available

OPERA

187 °C

OPERA Model Report

Available

TEST

123 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

429 (4)

386

314 to 632

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

632 °C

Not Available

Not Available

NICEATM

314 °C

Not Available

Available

OPERA

353 °C

OPERA Model Report

Available

TEST

418 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.04e-06 (3)

4.95e-08

2.59e-08 to 1.21e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.21e-05 mmHg

Not Available

Available

OPERA

4.95e-08 mmHg

OPERA Model Report

Available

TEST

2.59e-08 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

11.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

11.7

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

6.10e-08 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

6.10e-08 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

2710 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

3.08e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

3.55 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

4.98 (1)

- - - -

days

Bioconcentration Factor

-

5210 (3)

-

518

-

195 to 14900

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

2710 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2710 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

3.08e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.08e-11 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

4.98 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.98 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

5210 (3)

518

195 to 14900

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

14900

Not Available

Available

OPERA

518

OPERA Model Report

Available

TEST

195

TEST Report

Not Available

Found 16 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
C.I. Basic Red 14 chloride
2-[(E)-2-{4-[(2-Cyanoethyl)(methyl)amino]phenyl}ethenyl]-1,3,3-trimethyl-3H-indol-1-ium chloride
3H-Indolium, 2-[(E)-2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride (1:1)
12217-48-0 Active CAS-RN
3H-​Indolium, 2-​[2-​[4-​[(2-​cyanoethyl)​methylamino]​phenyl]​ethenyl]​-​1,​3,​3-​trimethyl-​, chloride (1:1)
3H-Indolium, 2-[2-[4-[(2-cyanoethyl)methylamino]phenyl]ethenyl]-1,3,3-trimethyl-, chloride
C.I. Basic Red 14
Aizen Cathilon Brilliant Red 4GH
Aizen Cathilon Brilliant Red 4GH 200
Aizen SWT Red 4
EINECS 235-399-2
2-(2-(4-(Methyl(2-cyanoethyl)amino)phenyl)ethenyl)-1,3,3-trimethyl-3H-indolium chloride
2-(2-(4-(2-Cyanoethyl)methylamino)phenyl)ethenyl)-1,3,3-trimethyl-3H-indolium chloride
37279-86-0 Deleted CAS-RN
51980-70-2 Deleted CAS-RN
64925-46-8 Deleted CAS-RN
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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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