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4- (4-Chlorophenyl) butan-2-one

CAT: 0127-OR1052502-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1052502-01Size:250 mg
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CAS Number
3506-75-0
MDL Number
MFCD04004150
Purity
95%
Smiles
CC(CCC1=CC=C(Cl)C=C1)=O

Chemical Information

4-(4-Chlorophenyl)butan-2-one
CAS Number3506-75-0
PubChem CID219277
IUPAC Name4-(4-chlorophenyl)butan-2-one
Molecular FormulaC10H11ClO
Molecular Weight182.64
XLogP2.5
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity148
SMILES
CC(=O)CCC1=CC=C(C=C1)Cl
InChI
InChI=1S/C10H11ClO/c1-8(12)2-3-9-4-6-10(11)7-5-9/h4-7H,2-3H2,1H3
InChIKey
NHWRHEOCEWDYPJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(4-Chlorophenyl)butan-2-one
CAS: 3506-75-0
CID: 219277
Formula: C10H11ClO
MW: 182.64
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight182.64
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count3
Exact Mass182.0498427
Monoisotopic Mass182.0498427
Topological Polar Surface Area17.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity148
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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