CAS 534-07-6|1,3-Dichloroacetone|1,3-dichloropropan-2-one|1,3-dichloroacetone|1,3-dichloropropan-2-one|1,3-二氯丙酮|1,3-Dichloroacetone|Bis(chloromethyl) ketone|α,α'-Dichloroacetone|Bis(chlorometh...

General Information

Structure

Molecular Formula

C₃H₄Cl₂O

Molecular Mass

126.96926

Exact Mass

125.96392011

Charge

InChI

InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2

InChIKey

SUNMBRGCANLOEG-UHFFFAOYSA-N

Canonic Smiles

ClCC(=O)CCl

Isomeric Smiles

C(C(=O)CCl)Cl

Calculated Properties

JChem

Acid pKa

15.624696

H Acceptors

H Donor

LogD (pH = 5.5)

1.1809675

LogD (pH = 7.4)

1.1809675

Log P

1.1809675

Molar Refractivity

25.7012

Polarizability

10.163034

Polar Surface Area

17.07

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

IUPAC Traditional name

1,3-dichloroacetone

IUPAC name

1,3-dichloropropan-2-one

Synonyms

1,3-Dichloroacetone1,3-dichloropropan-2-one1,3-二氯丙酮1,3-Dichloroacetoneα,α'-DichloroacetoneBis(chloromethyl) ketoneBis(chloromethyl) Ketoneα,γ-Dichloroacetone1,3-Dichloro-2-propanoneNSC 8745sym-Dichloroacetone1,3-二氯-2-丙酮1,3-二氯丙酮（对称）1,3-Dichloroacetone solution1,3-DCA1,3-二氯丙酮溶液1,3-Dichloroacetone (sym.)1,3-Dichloro-2-propanone

Names and Identifiers

Registration numbers

Beilstein Number

605456

EC Number

208-585-6

MDL Number

MFCD00000937

PubChem SID

248617362485024524846826162030485

CAS Number

534-07-6

Merck Index

143052

Wikipedia Title

Bis(chloromethyl)_ketone

Chemspider ID

21106513

PubChem CID

10793

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Wikipedia

Bis(chloromethyl)_ketone

Sigma Aldrich

10878

Other Notes
prices for bulk quantities on request

168548

Packaging
10, 50 g in glass bottle

Molecule Details

References

PubChem Literature

From Data Sources

• The cyclization can also be induced by ethyl radicals, generated from ethylmagnesium bromide and FeCl₃. This method is applicable only to 1-arylcyclopropanols: J. Org. Chem., 29, 2813 (1964); 43, 3602 (1978); Org. Synth. Coll., 5, 1058 (1973).

• Successive reaction with a Grignard reagent and Li metal leads to 1-substituted cyclopropanols, which rearrange on thermolysis to ethyl ketones: Synthesis, 647 (1983):

• Formation of the acetal followed by treatment with NaNH₂ provides a route to cyclopropenones: Tetrahedron, 48, 2045 (1992).

References

Bioactivity

PubChem BioAssay

Bioactivity

Names and Identifiers

IUPAC Traditional name

1,3-dichloroacetone

IUPAC name

1,3-dichloropropan-2-one

Synonyms

Registration numbers

Beilstein Number

605456

EC Number

208-585-6

MDL Number

MFCD00000937

PubChem SID

248617362485024524846826162030485

CAS Number

534-07-6

Merck Index

143052

Wikipedia Title

Bis(chloromethyl)_ketone

Chemspider ID

21106513

PubChem CID

10793

Molecule Details

Wikipedia

Bis(chloromethyl)_ketone

Sigma Aldrich

10878

Other Notes
prices for bulk quantities on request

168548

Packaging
10, 50 g in glass bottle

References

PubChem Literature

From Data Sources

• Successive reaction with a Grignard reagent and Li metal leads to 1-substituted cyclopropanols, which rearrange on thermolysis to ethyl ketones: Synthesis, 647 (1983):

• Formation of the acetal followed by treatment with NaNH₂ provides a route to cyclopropenones: Tetrahedron, 48, 2045 (1992).

Bioactivity

PubChem BioAssay

Properties

Molecule

ID:64746