Success!

Failed to copy.

Benzene, 1-(dichloromethyl)-3-phenoxy-
53874-68-3 | DTXSID60202129

Searched by CAS-RN: Found 1 result for '53874-68-3'.

Image not found
Intrinsic Properties

Molecular Formula: C13H10Cl2O

Average Mass: 253.12 g/mol

Monoisotopic Mass: 252.010870 g/mol

Structural Identifiers

IUPAC Name: 1-(Dichloromethyl)-3-phenoxybenzene

SMILES: ClC(Cl)C1=CC(OC2=CC=CC=C2)=CC=C1

InChI String: InChI=1S/C13H10Cl2O/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9,13H

InChIKey: JOVSDWRNVGOQNK-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID60202129 (accessed June 19, 2018), Benzene, 1-(dichloromethyl)-3-phenoxy-

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

-

4.73 (5)

-

4.85

-

4.02 to 5.10

-

Water Solubility

-

3.62e-05 (4)

-

2.24e-05

-

4.54e-06 to 9.56e-05

mol/L

Density

-

1.24 (1)

- - - -

g/cm^3

Flash Point

-

122 (2)

-

122

-

110 to 134

°C

Melting Point

-

57.8 (4)

-

62.9

-

16.2 to 89.2

°C

Boiling Point

-

322 (5)

-

320

-

303 to 337

°C

Thermal Conductivity

-

130 (1)

- - - -

mW/(m*K)

Vapor Pressure

-

2.83e-04 (4)

-

1.59e-04

-

7.19e-05 to 7.41e-04

mmHg

LogKoa: Octanol-Air

-

8.41 (1)

- - - - -

Henry's Law

-

1.15e-05 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

4.73 (5)

4.85

4.02 to 5.10

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.03

Not Available

Not Available

NICEATM

4.02

Not Available

Available

ACD/Labs Consensus

4.85

Not Available

Not Available

ACD/Labs

4.64

Not Available

Not Available

OPERA

5.10

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

3.62e-05 (4)

2.24e-05

4.54e-06 to 9.56e-05

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

4.54e-06 mol/L

Not Available

Not Available

NICEATM

9.56e-05 mol/L

Not Available

Available

OPERA

2.42e-05 mol/L

OPERA Model Report

Available

TEST

2.07e-05 mol/L

TEST Report

Not Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.24 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.24 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

122 (2)

122

110 to 134

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

110 °C

Not Available

Not Available

TEST

134 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

57.8 (4)

62.9

16.2 to 89.2

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

89.2 °C

Not Available

Not Available

NICEATM

16.2 °C

Not Available

Available

OPERA

56.1 °C

OPERA Model Report

Available

TEST

69.7 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

322 (5)

320

303 to 337

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

337 °C

Not Available

Not Available

NICEATM

303 °C

Not Available

Available

ACD/Labs

337 °C

Not Available

Not Available

OPERA

320 °C

OPERA Model Report

Available

TEST

314 °C

TEST Report

Not Available

Thermal Conductivity

Average

Median

Range

Experimental - - -
Predicted

130 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

130 mW/(m*K)

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

2.83e-04 (4)

1.59e-04

7.19e-05 to 7.41e-04

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.10e-04 mmHg

Not Available

Available

ACD/Labs

2.08e-04 mmHg

Not Available

Not Available

OPERA

7.41e-04 mmHg

OPERA Model Report

Available

TEST

7.19e-05 mmHg

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

8.41 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

8.41

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.15e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.15e-05 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

32300 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

2.75e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

12.5 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

5.10 (1)

- - - -

days

Bioconcentration Factor

-

1780 (3)

-

610

-

429 to 4290

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

32300 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

32300 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

2.75e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

2.75e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

12.5 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

12.5 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

5.10 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

5.10 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

1780 (3)

610

429 to 4290

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

610

Not Available

Available

OPERA

4290

OPERA Model Report

Available

TEST

429

TEST Report

Not Available

Found 7 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
Benzene, 1-(dichloromethyl)-3-phenoxy-
1-(Dichloromethyl)-3-phenoxybenzene
53874-68-3 Active CAS-RN
BRN 1966430
EINECS 258-833-2
m-Phenoxybenzal chloride
3-Phenoxybenzal chloride
Imgnotfound
Imgnotfound
Imgnotfound
Imgnotfound

National Health and Nutrition Examination Survey (NHANES) Inferences

There is no exposure monitoring data available.

Exposure Predictions

There is no exposure data available.

Imgnotfound

PubChem Articles

Select Term:

AND

AND

Edit the Query Before Querying ()

You have hit the max of 255 characters for this query.

PubChem Patents

Loading Image

Searched with a similarity threshold of 0.8

Imgnotfound