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1-(3-Chlorophenyl)piperazine
6640-24-0 | DTXSID9045138

Searched by Approved Name: Found 1 result for '1-(3-Chlorophenyl)piperazine'.

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Wikipedia
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Intrinsic Properties

Molecular Formula: C10H13ClN2

Average Mass: 196.68 g/mol

Monoisotopic Mass: 196.076726 g/mol

Structural Identifiers

IUPAC Name: 1-(3-Chlorophenyl)piperazine

SMILES: ClC1=CC(=CC=C1)N1CCNCC1

InChI String: InChI=1S/C10H13ClN2/c11-9-2-1-3-10(8-9)13-6-4-12-5-7-13/h1-3,8,12H,4-7H2

InChIKey: VHFVKMTVMIZMIK-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/DTXSID9045138 (accessed July 16, 2018), 1-(3-Chlorophenyl)piperazine

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

2.11 (1)

2.03 (5)

-

2.07

2.11

1.83 to 2.19

-

Water Solubility

-

2.38e-02 (4)

-

2.33e-02

-

1.14e-02 to 3.72e-02

mol/L

Density

-

1.15 (2)

-

1.15

-

1.14 to 1.16

g/cm^3

Flash Point

-

152 (2)

-

152

-

147 to 157

°C

Melting Point

-

81.3 (4)

-

81.8

-

69.3 to 92.2

°C

Boiling Point

106 (1)

307 (5)

-

301

106

285 to 336

°C

Surface Tension

-

39.2 (2)

-

39.2

-

38.7 to 39.8

dyn/cm

Thermal Conductivity

-

159 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

1.09e-03 (4)

-

7.02e-04

-

6.59e-05 to 2.89e-03

mmHg

Viscosity

-

9.04 (1)

- - - -

cP

LogKoa: Octanol-Air

-

9.21 (1)

- - - - -

Henry's Law

-

1.90e-07 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.56 (1)

- - - - -

Molar Refractivity

-

54.7 (1)

- - - -

cm^3

Molar Volume

-

170 (1)

- - - -

cm^3

Polarizability

-

21.7 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental

2.11 (1)

-

2.11

Predicted

2.03 (5)

2.07

1.83 to 2.19

Experimental

Source

Result

PhysPropNCCT

2.11

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

2.19

Not Available

Not Available

NICEATM

1.83

Not Available

Available

ACD/Labs Consensus

2.09

Not Available

Not Available

ACD/Labs

2.07

Not Available

Not Available

OPERA

1.98

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

2.38e-02 (4)

2.33e-02

1.14e-02 to 3.72e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.72e-02 mol/L

Not Available

Not Available

NICEATM

3.46e-02 mol/L

Not Available

Available

OPERA

1.14e-02 mol/L

OPERA Model Report

Available

TEST

1.21e-02 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.15 (2)

1.15

1.14 to 1.16

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.16 g/cm^3

Not Available

Not Available

TEST

1.14 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

152 (2)

152

147 to 157

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

157 °C

Not Available

Not Available

TEST

147 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

81.3 (4)

81.8

69.3 to 92.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

92.2 °C

Not Available

Not Available

NICEATM

82.0 °C

Not Available

Available

OPERA

81.6 °C

OPERA Model Report

Available

TEST

69.3 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental

106 (1)

-

106

Predicted

307 (5)

301

285 to 336

Experimental

Source

Result

Oakwood

106 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

298 °C

Not Available

Not Available

NICEATM

313 °C

Not Available

Available

ACD/Labs

336 °C

Not Available

Not Available

OPERA

301 °C

OPERA Model Report

Available

TEST

285 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

39.2 (2)

39.2

38.7 to 39.8

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

39.8 dyn/cm

Not Available

Not Available

TEST

38.7 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

159 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

159 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.09e-03 (4)

7.02e-04

6.59e-05 to 2.89e-03

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.59e-05 mmHg

Not Available

Available

ACD/Labs

1.12e-04 mmHg

Not Available

Not Available

OPERA

2.89e-03 mmHg

OPERA Model Report

Available

TEST

1.29e-03 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

9.04 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

9.04 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

9.21 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.21

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.90e-07 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.90e-07 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.56 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.56

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

54.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

54.7 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

170 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

170 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

21.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

21.7 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

149 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.49e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.34 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.65e-01 (1)

- - - -

days

Bioconcentration Factor

-

47.0 (3)

-

20.0

-

11.5 to 109

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

149 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

149 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.49e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.49e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.34 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.34 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.65e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.65e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

47.0 (3)

20.0

11.5 to 109

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

109

Not Available

Available

OPERA

11.5

OPERA Model Report

Available

TEST

20.0

TEST Report

Not Available

Found 20 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
1-(3-Chlorophenyl)piperazine
Piperazine, 1-(3-chlorophenyl)-
6640-24-0 Active CAS-RN
mCPP
mCPP (pharmaceutical)
1-(m-chlorophenyl)piperazine
1-(m-Chlorphenyl)piperazin
1-(m-clorofenil)piperazina
Chlorophenylpiperazine, m-
Piperazine, 1-(3-chlorophenyl)-
4-(3-Chlorophenyl)piperazine
N-(3-Chlorophenyl)piperazine
N-(m-Chlorophenyl)piperazine
NSC 49307
Piperazine, 1-(m-chlorophenyl)-
EINECS 229-654-7
UNII-REY0CNO998 FDA Registry Number
(m-CPP)
m-Chlorophenylpiperazine
meta-Chlorophenylpiperazine
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Download as:

5656th highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

2.16e-07

1.47e-05

Ages 12-19

1.39e-07

1.07e-05

Ages 20-65

1.29e-07

1.12e-05

Ages 65+

1.05e-07

9.60e-06

BMI > 30

1.25e-07

7.21e-06

BMI < 30

1.37e-07

1.02e-05

Repro. Age Females

1.36e-07

1.18e-05

Females

1.18e-07

8.01e-06

Males

1.56e-07

7.55e-06

Total

1.07e-07

1.06e-05

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Executive Summary

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