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4,4-Difluorocyclohexanone

CAT: 0013-GTR19251066-01Size: 200 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19251066-01Size:200 mg
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Description
4,4-Difluorocyclohexanone
CAS Number
22515-18-0
Smiles
FC1 (F) CCC (=O) CC1
Molecular Formula
C6H8F2O
Molecular Weight
134.12
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4,4-Difluorocyclohexanone
CAS Number22515-18-0
PubChem CID15789092
IUPAC Name4,4-difluorocyclohexan-1-one
Molecular FormulaC6H8F2O
Molecular Weight134.12
XLogP1.1
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count9
Formal Charge0
Complexity119
SMILES
C1CC(CCC1=O)(F)F
InChI
InChI=1S/C6H8F2O/c7-6(8)3-1-5(9)2-4-6/h1-4H2
InChIKey
NYYSPVRERVXMLJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4,4-Difluorocyclohexanone
CAS: 22515-18-0
CID: 15789092
Formula: C6H8F2O
MW: 134.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight134.12
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass134.05432120
Monoisotopic Mass134.05432120
Topological Polar Surface Area17.1 Ų
Heavy Atom Count9
Formal Charge0
Complexity119
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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