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4-Amino-3-chlorobenzoic acid
2486-71-7 | DTXSID00179563

Searched by CAS-RN: Found 1 result for '2486-71-7'.

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Intrinsic Properties

Molecular Formula: C7H6ClNO2

Average Mass: 171.58 g/mol

Monoisotopic Mass: 171.008706 g/mol

Structural Identifiers

IUPAC Name: 4-Amino-3-chlorobenzoic acid

SMILES: NC1=C(Cl)C=C(C=C1)C(O)=O

InChI String: InChI=1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)

InChIKey: YIYBPEDZAUFQLO-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/DTXSID00179563 (accessed June 21, 2018), 4-Amino-3-chlorobenzoic acid

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

Loaded based on no conflicts with this data in chemid and pubchem

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

1.70 (5)

-

1.60

-

1.37 to 2.22

-

Water Solubility

-

8.23e-03 (4)

-

7.22e-03

-

3.41e-03 to 1.51e-02

mol/L

Density

-

1.53 (1)

- - - -

g/cm^3

Flash Point

-

163 (2)

-

163

-

160 to 166

°C

Melting Point

228 (4)

185 (4)

227

202

227 to 229

114 to 222

°C

Boiling Point

-

323 (5)

-

329

-

296 to 341

°C

Vapor Pressure

-

1.11e-05 (4)

-

6.16e-06

-

6.45e-07 to 3.15e-05

mmHg

LogKoa: Octanol-Air

-

7.93 (1)

- - - - -

Henry's Law

-

4.17e-10 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.70 (5)

1.60

1.37 to 2.22

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.60

Not Available

Not Available

NICEATM

1.38

Not Available

Available

ACD/Labs Consensus

1.96

Not Available

Not Available

ACD/Labs

2.22

Not Available

Not Available

OPERA

1.37

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

8.23e-03 (4)

7.22e-03

3.41e-03 to 1.51e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

1.51e-02 mol/L

Not Available

Not Available

NICEATM

7.07e-03 mol/L

Not Available

Available

OPERA

3.41e-03 mol/L

OPERA Model Report

Available

TEST

7.36e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.53 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.53 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

163 (2)

163

160 to 166

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

160 °C

Not Available

Not Available

TEST

166 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental

228 (4)

227

227 to 229

Predicted

185 (4)

202

114 to 222

Experimental

Source

Result

TCI

228 °C

SynQuest

227 °C

Alfa Aesar

227 °C

Oakwood

229 °C

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

114 °C

Not Available

Not Available

NICEATM

222 °C

Not Available

Available

OPERA

209 °C

OPERA Model Report

Available

TEST

196 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

323 (5)

329

296 to 341

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

329 °C

Not Available

Not Available

NICEATM

339 °C

Not Available

Available

ACD/Labs

341 °C

Not Available

Not Available

OPERA

296 °C

OPERA Model Report

Available

TEST

308 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.11e-05 (4)

6.16e-06

6.45e-07 to 3.15e-05

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

6.45e-07 mmHg

Not Available

Available

ACD/Labs

3.15e-05 mmHg

Not Available

Not Available

OPERA

7.66e-06 mmHg

OPERA Model Report

Available

TEST

4.67e-06 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

7.93 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.93

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

4.17e-10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.17e-10 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

45.1 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

8.45e-12 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

4.61 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.12e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.09 (3)

-

1.54

-

9.23e-01 to 3.80

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

45.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

45.1 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

8.45e-12 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.45e-12 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

4.61 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

4.61 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.12e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.12e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.09 (3)

1.54

9.23e-01 to 3.80

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

9.23e-01

Not Available

Available

OPERA

3.80

OPERA Model Report

Available

TEST

1.54

TEST Report

Not Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
4-Amino-3-chlorobenzoic acid
Benzoic acid, 4-amino-3-chloro-
2486-71-7 Active CAS-RN
EINECS 219-630-4
NSC 212132
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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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