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Aniline hydrochloride
142-04-1 | DTXSID3020091

Searched by CAS-RN: Found 1 result for '142-04-1'.

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Intrinsic Properties

Molecular Formula: C6H8ClN

Average Mass: 129.59 g/mol

Monoisotopic Mass: 129.034527 g/mol

Structural Identifiers

IUPAC Name: Aniline--hydrogen chloride (1/1)

SMILES: Cl.NC1=CC=CC=C1

InChI String: InChI=1S/C6H7N.ClH/c7-6-4-2-1-3-5-6;/h1-5H,7H2;1H

InChIKey: MMCPOSDMTGQNKG-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/DTXSID3020091 (accessed May 25, 2018), Aniline hydrochloride

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

-

9.76e-01 (4)

-

9.97e-01

-

7.34e-01 to 1.17

-

Water Solubility

-

3.90e-01 (3)

-

4.25e-01

-

2.77e-01 to 4.68e-01

mol/L

Density

-

1.04 (2)

-

1.04

-

1.02 to 1.07

g/cm^3

Flash Point

-

79.4 (2)

-

79.4

-

70.0 to 88.7

°C

Melting Point

198 (6)

82.9 (3)

198

32.0

198 to 199

1.74 to 215

°C

Boiling Point

245 (4)

188 (4)

245

188

245

178 to 196

°C

Surface Tension

-

40.3 (2)

-

40.3

-

38.8 to 41.7

dyn/cm

Thermal Conductivity

-

166 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

4.20e-01 (4)

-

3.33e-01

-

2.83e-01 to 7.33e-01

mmHg

Viscosity

-

2.73 (1)

- - - -

cP

LogKoa: Octanol-Air

-

4.94 (1)

- - - - -

Henry's Law

-

1.94e-06 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.58 (1)

- - - - -

Molar Refractivity

-

30.5 (1)

- - - -

cm^3

Molar Volume

-

91.7 (1)

- - - -

cm^3

Polarizability

-

12.1 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

9.76e-01 (4)

9.97e-01

7.34e-01 to 1.17

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.34e-01

Not Available

Available

ACD/Labs Consensus

1.17

Not Available

Not Available

ACD/Labs

9.36e-01

Not Available

Not Available

OPERA

1.06

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.90e-01 (3)

4.25e-01

2.77e-01 to 4.68e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

4.25e-01 mol/L

Not Available

Available

TEST

2.77e-01 mol/L

TEST Report

Not Available

OPERA

4.68e-01 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.04 (2)

1.04

1.02 to 1.07

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.02 g/cm^3

Not Available

Not Available

TEST

1.07 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

79.4 (2)

79.4

70.0 to 88.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

70.0 °C

Not Available

Not Available

TEST

88.7 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

198 (6)

198

198 to 199

Predicted

82.9 (3)

32.0

1.74 to 215

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

198 °C

Merck Millipore

199 °C

Alfa Aesar

198 °C

Alfa Aesar

198 °C

Matrix Scientific

198 °C

PhysPropNCCT

198 °C

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.74 °C

Not Available

Available

TEST

32.0 °C

TEST Report

Not Available

OPERA

215 °C

OPERA Model Report

Available

Boiling Point

Average

Median

Range

Experimental

245 (4)

245

245

Predicted

188 (4)

188

178 to 196

Experimental

Source

Result

Oxford University Chemical Safety Data (No longer updated)

245 °C

Alfa Aesar

245 °C

Alfa Aesar

245 °C

Matrix Scientific

245 °C

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

178 °C

Not Available

Available

ACD/Labs

184 °C

Not Available

Not Available

TEST

192 °C

TEST Report

Not Available

OPERA

196 °C

OPERA Model Report

Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

40.3 (2)

40.3

38.8 to 41.7

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

41.7 dyn/cm

Not Available

Not Available

TEST

38.8 dyn/cm

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

166 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

166 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

4.20e-01 (4)

3.33e-01

2.83e-01 to 7.33e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

3.23e-01 mmHg

Not Available

Available

ACD/Labs

7.33e-01 mmHg

Not Available

Not Available

TEST

3.43e-01 mmHg

TEST Report

Not Available

OPERA

2.83e-01 mmHg

OPERA Model Report

Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.73 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.73 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

4.94 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.94

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.94e-06 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.94e-06 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.58 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.58

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

30.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

30.5 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

91.7 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

91.7 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

12.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

12.1 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

46.0 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.32e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

5.57 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.75e-01 (1)

- - - -

days

Bioconcentration Factor

-

3.17 (3)

-

2.86

-

2.31 to 4.34

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

46.0 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

46.0 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.32e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.32e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

5.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.57 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.75e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.75e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

3.17 (3)

2.86

2.31 to 4.34

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

2.31

Not Available

Available

TEST

4.34

TEST Report

Not Available

OPERA

2.86

OPERA Model Report

Available

Found 28 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Aniline hydrochloride
Aniline--hydrogen chloride (1/1)
Benzenamine, hydrochloride (1:1)
142-04-1 Active CAS-RN
Benzenamine, hydrochloride
ANILIN.HCL, REIN
ANILIN.HCL, TECHNISCH
Aniline chloride
Aniline salt
Aniline, hydrochloride
anilinium chloride
Aniliniumchlorid
Benzenamine hydrochloride
Benzenamine, hydrochloride (1:1)
Chlorure d'anilinium
cloruro de anilinio
Phenylamine hydrochloride
Phenylammonium chloride
UN 1548
'aniline Salt'
EINECS 205-519-8
NCI-C03736 hydrochloride
NSC 7910
USAF EK-442
Chlorhydrate d'aniline
Chlorid anilinu
Sul anilinova
UNII-576R1193YL FDA Registry Number
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National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

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7621st highest exposure

Exposure Predictions (mg/kg-bw/day)

Median

95th Percentile

Ages 6-11

1.76e-08

2.92e-06

Ages 12-19

1.85e-08

1.73e-06

Ages 20-65

1.79e-08

1.97e-06

Ages 65+

1.30e-08

1.42e-06

BMI > 30

1.35e-08

1.75e-06

BMI < 30

1.66e-08

1.62e-06

Repro. Age Females

1.85e-08

2.51e-06

Females

1.30e-08

2.57e-06

Males

8.91e-09

1.44e-06

Total

1.58e-08

1.30e-06

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Executive Summary

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