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Benzene, 1-chloro-3-iodo-
625-99-0 | DTXSID4060810

Searched by CAS-RN: Found 1 result for '625-99-0'.

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Intrinsic Properties

Molecular Formula: C6H4ClI

Average Mass: 238.45 g/mol

Monoisotopic Mass: 237.904620 g/mol

Structural Identifiers

IUPAC Name: 1-Chloro-3-iodobenzene

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

InChI String: InChI=1S/C6H4ClI/c7-5-2-1-3-6(8)4-5/h1-4H

InChIKey: JMLWXCJXOYDXRN-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/DTXSID4060810 (accessed July 22, 2018), Benzene, 1-chloro-3-iodo-

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

SRS/ChemID matched; SRS trust index 3

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

LogP: Octanol-Water

-

3.61 (5)

-

3.67

-

3.39 to 3.80

-

Water Solubility

2.88e-04 (1)

4.89e-04 (4)

-

2.73e-04

2.88e-04

6.47e-05 to 1.35e-03

mol/L

Density

-

1.90 (2)

-

1.90

-

1.86 to 1.93

g/cm^3

Flash Point

-

95.1 (2)

-

95.1

-

88.6 to 102

°C

Melting Point

-

17.1 (4)

-

19.3

-

5.47 to 24.2

°C

Boiling Point

-

225 (5)

-

226

-

218 to 230

°C

Surface Tension

-

44.4 (1)

- - - -

dyn/cm

Vapor Pressure

-

1.31e-01 (4)

-

1.11e-01

-

7.45e-02 to 2.29e-01

mmHg

Viscosity

-

2.57 (1)

- - - -

cP

LogKoa: Octanol-Air

-

5.09 (1)

- - - - -

Henry's Law

-

1.51e-03 (1)

- - - -

atm-m3/mole

Index of Refraction

-

1.63 (1)

- - - - -

Molar Refractivity

-

44.1 (1)

- - - -

cm^3

Molar Volume

-

123 (1)

- - - -

cm^3

Polarizability

-

17.5 (1)

- - - -

Å^3

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

3.61 (5)

3.67

3.39 to 3.80

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

3.80

Not Available

Not Available

NICEATM

3.77

Not Available

Available

ACD/Labs Consensus

3.67

Not Available

Not Available

ACD/Labs

3.39

Not Available

Not Available

OPERA

3.45

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental

2.88e-04 (1)

-

2.88e-04

Predicted

4.89e-04 (4)

2.73e-04

6.47e-05 to 1.35e-03

Experimental

Source

Result

PhysPropNCCT

2.88e-04 mol/L

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

6.47e-05 mol/L

Not Available

Not Available

NICEATM

3.23e-04 mol/L

Not Available

Available

OPERA

2.22e-04 mol/L

OPERA Model Report

Available

TEST

1.35e-03 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.90 (2)

1.90

1.86 to 1.93

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.93 g/cm^3

Not Available

Not Available

TEST

1.86 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

95.1 (2)

95.1

88.6 to 102

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

102 °C

Not Available

Not Available

TEST

88.6 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

17.1 (4)

19.3

5.47 to 24.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

14.9 °C

Not Available

Not Available

NICEATM

5.47 °C

Not Available

Available

OPERA

24.2 °C

OPERA Model Report

Available

TEST

23.7 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

225 (5)

226

218 to 230

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

226 °C

Not Available

Not Available

NICEATM

218 °C

Not Available

Available

ACD/Labs

230 °C

Not Available

Not Available

OPERA

229 °C

OPERA Model Report

Available

TEST

220 °C

TEST Report

Not Available

Surface Tension

Average

Median

Range

Experimental - - -
Predicted

44.4 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.4 dyn/cm

Not Available

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

1.31e-01 (4)

1.11e-01

7.45e-02 to 2.29e-01

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

7.45e-02 mmHg

Not Available

Available

ACD/Labs

1.02e-01 mmHg

Not Available

Not Available

OPERA

1.20e-01 mmHg

OPERA Model Report

Available

TEST

2.29e-01 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

2.57 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

2.57 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

5.09 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.09

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.51e-03 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.51e-03 atm-m3/mole

OPERA Model Report

Available

Index of Refraction

Average

Median

Range

Experimental - - -
Predicted

1.63 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

1.63

Not Available

Not Available

Molar Refractivity

Average

Median

Range

Experimental - - -
Predicted

44.1 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

44.1 cm^3

Not Available

Not Available

Molar Volume

Average

Median

Range

Experimental - - -
Predicted

123 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

123 cm^3

Not Available

Not Available

Polarizability

Average

Median

Range

Experimental - - -
Predicted

17.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

17.5 Å^3

Not Available

Not Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

406 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

7.29e-13 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

7.79 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

3.79 (1)

- - - -

days

Bioconcentration Factor

-

164 (3)

-

167

-

140 to 185

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

406 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

406 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

7.29e-13 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.29e-13 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

7.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

7.79 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

3.79 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.79 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

164 (3)

167

140 to 185

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

185

Not Available

Available

OPERA

167

OPERA Model Report

Available

TEST

140

TEST Report

Not Available

Found 10 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzene, 1-chloro-3-iodo-
1-Chloro-3-iodobenzene
625-99-0 Active CAS-RN
m-Chloroiodobenzene
3-Chloroiodobenzene
3-Chloro-1-iodobenzene
m-Chlorophenyl iodide
EINECS 210-920-6
3-Iodochlorobenzene
NSC 32861
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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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