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2-Cyano-4,4-Difluorocyclohexanone

CAT: 0127-PC409041Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-PC409041Size:1 Each
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CAS Number
1309602-28-5
MDL Number
MFCD19442120
Purity
=95%
Smiles
FC1(F)CCC(=O)C(C1)C#N

Chemical Information

2-Cyano-4,4-difluorocyclohexanone
CAS Number1309602-28-5
PubChem CID56776458
IUPAC Name5,5-difluoro-2-oxocyclohexane-1-carbonitrile
Molecular FormulaC7H7F2NO
Molecular Weight159.13
XLogP1.1
Topological Polar Surface Area40.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity228
SMILES
C1CC(CC(C1=O)C#N)(F)F
InChI
InChI=1S/C7H7F2NO/c8-7(9)2-1-6(11)5(3-7)4-10/h5H,1-3H2
InChIKey
WLHNLGVPTGIFAJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Cyano-4,4-difluorocyclohexanone
CAS: 1309602-28-5
CID: 56776458
Formula: C7H7F2NO
MW: 159.13
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight159.13
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass159.04957017
Monoisotopic Mass159.04957017
Topological Polar Surface Area40.9 Ų
Heavy Atom Count11
Formal Charge0
Complexity228
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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abx1834844,4-Difluorocyclohexanone
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