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1,4-Dibromobutan-2-one

CAT: 0926-CCA01150Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-CCA01150Size:50 mg
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CAS Number
52011-50-4
MDL Number
MFCD20484034
Smiles
C (CBr) C (=O) CBr
Molecular Formula
C4H6Br2O
Molecular Weight
229.9 g/mol
Controlled
No

Chemical Information

1,4-Dibromobutan-2-one
CAS Number52011-50-4
PubChem CID22915095
IUPAC Name1,4-dibromobutan-2-one
Molecular FormulaC4H6Br2O
Molecular Weight229.90
XLogP1.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count7
Formal Charge0
Complexity62
SMILES
C(CBr)C(=O)CBr
InChI
InChI=1S/C4H6Br2O/c5-2-1-4(7)3-6/h1-3H2
InChIKey
OHXYQDOETYHEDS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1,4-Dibromobutan-2-one
CAS: 52011-50-4
CID: 22915095
Formula: C4H6Br2O
MW: 229.90
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.90
XLogP31.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass229.87649
Monoisotopic Mass227.87854
Topological Polar Surface Area17.1 Ų
Heavy Atom Count7
Formal Charge0
Complexity62.7
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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