Dichloroacetone

CAT: 1596-AR-A05445-05Size: 150Dry Ice: NoHazardous: No

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CAT#:1596-AR-A05445-05Size:150

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CAS Number

513-88-2

Synonyms

1,1-dichloro-2-propanone

Molecular Formula

C3H4Cl2O

Molecular Weight

126.96

API Name

Acetone

Chemical Information

1,1-Dichloroacetone

CAS Number	513-88-2
PubChem CID	10567
IUPAC Name	1,1-dichloropropan-2-one
Molecular Formula	C3H4Cl2O
Molecular Weight	126.97
XLogP	1.3
Topological Polar Surface Area	17.1
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Heavy Atom Count	6
Formal Charge	0
Complexity	59

SMILES

CC(=O)C(Cl)Cl

InChI

InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3

InChIKey

CSVFWMMPUJDVKH-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 513-88-2

CID: 10567

Formula: C3H4Cl2O

MW: 126.97

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	126.97
XLogP3	1.3
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	1
Exact Mass	125.9639201
Monoisotopic Mass	125.9639201
Topological Polar Surface Area	17.1 Å²
Heavy Atom Count	6
Formal Charge	0
Complexity	59.8
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
009125	1,3-Dichloroacetone
OR1020899	1,1-Dichloroacetone
sc-500764	1,3-Dichloroacetone-d4
HY-133630-01	1-Bromo-1,1-dichloroacetone
009127	1,3-Dichloroacetone Ethylene Ketal
T40724	1,1-Dibromo-3,3-dichloroacetone
HY-133627	1,3-Dibromo-1,3-dichloroacetone