CAS 2032-35-1|2-bromo-1,1-diethoxyethane|2-bromo-1,1-diethoxyethane|2-Bromo-1,1-diethoxyethane|2-Bromoacetaldehyde diethyl acetal|2-bromo-1,1-diethoxyethane|BROMOACETAL|NSC 8036|1,1-Diethoxy-2-bromo...

General Information

Structure

Molecular Formula

C₆H₁₃BrO₂

Molecular Mass

197.07022

Exact Mass

196.00989166

Charge

InChI

InChI=1S/C6H13BrO2/c1-3-8-6(5-7)9-4-2/h6H,3-5H2,1-2H3

InChIKey

LILXDMFJXYAKMK-UHFFFAOYSA-N

Canonic Smiles

BrCC(OCC)OCC

Isomeric Smiles

BrCC(OCC)OCC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.967053

LogD (pH = 7.4)

1.967053

Log P

1.967053

Molar Refractivity

40.6176

Polarizability

16.008902

Polar Surface Area

18.46

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC name

2-bromo-1,1-diethoxyethane

IUPAC Traditional name

2-bromo-1,1-diethoxyethane

Synonyms

2-Bromo-1,1-diethoxyethane2-Bromoacetaldehyde diethyl acetal2-bromo-1,1-diethoxyethaneBROMOACETALNSC 80361,1-Diethoxy-2-bromoethane2-Bromo-1,1-diethoxy-ethaneBromacetalBromoacetaldehyde Diethyl Acetalα-Bromoacetaldehyde Diethyl Acetal1-Bromo-2,2-diethoxyethane溴乙缩醛二乙醇溴乙缩醛Bromoacetaldehyde diethyl acetal溴乙醛缩二乙醇2-溴-1,1-二乙氧基乙烷Bromoacetal

Names and Identifiers

Registration numbers

PubChem SID

1620727222484759124849880

CAS Number

PubChem CID

MDL Number

EC Number

Beilstein Number

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

MP Biomedicals

05205358

MP Biomedicals Rare Chemical collection

Sigma Aldrich

123986

Application
Synthetic building block1,2
General description
May darken in storage
Packaging
1 kg in glass bottle
5, 100, 500 g in glass bottle

16061

Other Notes
Precursor of bromoacetaldehyde, a useful reagent for the modification of adenine and cytidine derivatives1

Molecule Details

References

PubChem Literature

From Data Sources

• Precursor of the easily-polymerized ketene diethyl acetal, by dehydrobromination with KO-t-Bu: Org. Synth. Coll., 3, 506 (1965).

• Useful intermediate for the preparation of other ɑ-heterosubstituted acetaldehyde acetals, e.g. the corresponding thiol by reaction with sodium polysulfide and reductive cleavage with Na in liquid ammonia: Org. Synth. Coll., 4, 295 (1963).

References

Bioactivity

PubChem BioAssay

Bioactivity