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1,3-Dichloroacetone

CAT: 0024-sc-237720Size: 10 gDry Ice: NoHazardous: No
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CAT#:0024-sc-237720Size:10 g
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CAS Number
534-07-6

Chemical Information

1,3-Dichloroacetone

1,3-dichloroacetone is a ketone that is propan-2-one in which a hydrogen at positions 1 and 3 have been replaced by chloro groups. It is used in the synthesis of citric acid. Also used as a solvent and as an intermediate in organic synthesis. It is a ketone and an organochlorine compound. It is functionally related to a 1,3-dichloropropan-2-ol.

CAS Number534-07-6
PubChem CID10793
IUPAC Name1,3-dichloropropan-2-one
Molecular FormulaC3H4Cl2O
Molecular Weight126.97
XLogP1.2
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count6
Formal Charge0
Complexity46
SMILES
C(C(=O)CCl)Cl
InChI
InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2
InChIKey
SUNMBRGCANLOEG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,3-Dichloroacetone
CAS: 534-07-6
CID: 10793
Formula: C3H4Cl2O
MW: 126.97
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight126.97
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass125.9639201
Monoisotopic Mass125.9639201
Topological Polar Surface Area17.1 Ų
Heavy Atom Count6
Formal Charge0
Complexity46.8
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
0091251,3-Dichloroacetone
AR-N08913-011,3 Dichloroacetone
411047-011,3-Dichloroacetone-d4
T407241,1-Dibromo-3,3-dichloroacetone
HY-1336271,3-Dibromo-1,3-dichloroacetone
OR10208991,1-Dichloroacetone
0091271,3-Dichloroacetone Ethylene Ketal
AR-A05445-01Dichloroacetone
HY-133630-011-Bromo-1,1-dichloroacetone
OR1049906-013,3''''-Dibromo-1,1':3',1'':3'',1''':3''',1''''-quinquephenyl

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