Success!

Failed to copy.

2,2-Dimethylpropionyl bromide
27644-18-4 | DTXSID10182023

Searched by CAS-RN: Found 1 result for '27644-18-4'.

Image not found
Intrinsic Properties

Molecular Formula: C5H9BrO

Average Mass: 165.03 g/mol

Monoisotopic Mass: 163.983678 g/mol

Structural Identifiers

IUPAC Name: 2,2-Dimethylpropanoyl bromide

SMILES: CC(C)(C)C(Br)=O

InChI String: InChI=1S/C5H9BrO/c1-5(2,3)4(6)7/h1-3H3

InChIKey: PLUVDASVCADYIX-UHFFFAOYSA-N

Search Google for:

Structural Skeleton Full Structure

Imgnotfound

Citation

U.S. Environmental Protection Agency. Chemistry Dashboard. https://comptox.epa.gov/dashboard/DTXSID10182023 (accessed July 23, 2018), 2,2-Dimethylpropionyl bromide

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

-

1.75 (5)

-

1.89

-

0.98 to 2.11

-

Water Solubility

-

7.41e-02 (3)

-

7.00e-02

-

5.73e-02 to 9.52e-02

mol/L

Density

-

1.33 (1)

- - - -

g/cm^3

Flash Point

-

45.1 (2)

-

45.1

-

44.0 to 46.3

°C

Melting Point

-

-36.7 (4)

-

-28.6

-

-80.3 to -9.24

°C

Boiling Point

-

140 (5)

-

136

-

122 to 163

°C

Vapor Pressure

-

9.94 (4)

-

9.30

-

5.95 to 15.2

mmHg

Viscosity

-

7.40e-01 (1)

- - - -

cP

LogKoa: Octanol-Air

-

3.49 (1)

- - - - -

Henry's Law

-

1.88e-05 (1)

- - - -

atm-m3/mole

LogP: Octanol-Water

Average

Median

Range

Experimental - - -
Predicted

1.75 (5)

1.89

0.98 to 2.11

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

0.98

Not Available

Not Available

NICEATM

2.11

Not Available

Available

ACD/Labs Consensus

1.89

Not Available

Not Available

ACD/Labs

1.85

Not Available

Not Available

OPERA

1.91

OPERA Model Report

Available

Water Solubility

Average

Median

Range

Experimental - - -
Predicted

7.41e-02 (3)

7.00e-02

5.73e-02 to 9.52e-02

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

5.73e-02 mol/L

Not Available

Not Available

NICEATM

9.52e-02 mol/L

Not Available

Available

OPERA

7.00e-02 mol/L

OPERA Model Report

Available

Density

Average

Median

Range

Experimental - - -
Predicted

1.33 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

1.33 g/cm^3

TEST Report

Not Available

Flash Point

Average

Median

Range

Experimental - - -
Predicted

45.1 (2)

45.1

44.0 to 46.3

Predicted

Source

Result

Calculation Details

QMRF

ACD/Labs

46.3 °C

Not Available

Not Available

TEST

44.0 °C

TEST Report

Not Available

Melting Point

Average

Median

Range

Experimental - - -
Predicted

-36.7 (4)

-28.6

-80.3 to -9.24

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

-21.4 °C

Not Available

Not Available

NICEATM

-9.24 °C

Not Available

Available

OPERA

-80.3 °C

OPERA Model Report

Available

TEST

-35.9 °C

TEST Report

Not Available

Boiling Point

Average

Median

Range

Experimental - - -
Predicted

140 (5)

136

122 to 163

Predicted

Source

Result

Calculation Details

QMRF

EPISUITE

147 °C

Not Available

Not Available

NICEATM

122 °C

Not Available

Available

ACD/Labs

136 °C

Not Available

Not Available

OPERA

163 °C

OPERA Model Report

Available

TEST

132 °C

TEST Report

Not Available

Vapor Pressure

Average

Median

Range

Experimental - - -
Predicted

9.94 (4)

9.30

5.95 to 15.2

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

5.95 mmHg

Not Available

Available

ACD/Labs

7.40 mmHg

Not Available

Not Available

OPERA

15.2 mmHg

OPERA Model Report

Available

TEST

11.2 mmHg

TEST Report

Not Available

Viscosity

Average

Median

Range

Experimental - - -
Predicted

7.40e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

TEST

7.40e-01 cP

TEST Report

Not Available

LogKoa: Octanol-Air

Average

Median

Range

Experimental - - -
Predicted

3.49 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

3.49

OPERA Model Report

Available

Henry's Law

Average

Median

Range

Experimental - - -
Predicted

1.88e-05 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.88e-05 atm-m3/mole

OPERA Model Report

Available

Property

Average

Median

Range

Unit

Experimental

Predicted

Experimental

Predicted

Experimental

Predicted

Soil Adsorp. Coeff.

-

199 (1)

- - - -

L/kg

Atmos. Hydroxylation Rate

-

1.14e-11 (1)

- - - -

cm3/molecule*sec

Biodeg. Half-Life

-

9.64 (1)

- - - -

days

Fish Biotrans. Half-Life (Km)

-

1.32e-01 (1)

- - - -

days

Bioconcentration Factor

-

2.97 (2)

-

2.97

-

1.43 to 4.51

-

Soil Adsorp. Coeff.

Average

Median

Range

Experimental - - -
Predicted

199 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

199 L/kg

OPERA Model Report

Available

Atmos. Hydroxylation Rate

Average

Median

Range

Experimental - - -
Predicted

1.14e-11 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.14e-11 cm3/molecule*sec

OPERA Model Report

Available

Biodeg. Half-Life

Average

Median

Range

Experimental - - -
Predicted

9.64 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

9.64 days

OPERA Model Report

Available

Fish Biotrans. Half-Life (Km)

Average

Median

Range

Experimental - - -
Predicted

1.32e-01 (1)

-

-
Predicted

Source

Result

Calculation Details

QMRF

OPERA

1.32e-01 days

OPERA Model Report

Available

Bioconcentration Factor

Average

Median

Range

Experimental - - -
Predicted

2.97 (2)

2.97

1.43 to 4.51

Predicted

Source

Result

Calculation Details

QMRF

NICEATM

1.43

Not Available

Available

OPERA

4.51

OPERA Model Report

Available

Found 5 synonyms

  • Legend:
  • Valid Synonyms
  • Good Synonyms
  • Other Synonyms
2,2-Dimethylpropionyl bromide
2,2-Dimethylpropanoyl bromide
Propanoyl bromide, 2,2-dimethyl-
27644-18-4 Active CAS-RN
EINECS 248-590-0
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

Executive Summary

Imgnotfound