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4'- (Difluoromethyl) acetophenone

CAT: 0127-PC53336-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-PC53336-01Size:250 mg
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CAS Number
179990-93-3
Synonyms
1- (4- (Difluoromethyl) phenyl) ethanone
MDL Number
MFCD11042622
Purity
=95%
Smiles
CC(=O)c1ccc(cc1)C(F)F

Chemical Information

1-[4-(Difluoromethyl)phenyl]ethan-1-one

1-[4-(Difluoromethyl)phenyl]ethanone is an aromatic ketone.

CAS Number179990-93-3
PubChem CID45086527
IUPAC Name1-[4-(difluoromethyl)phenyl]ethanone
Molecular FormulaC9H8F2O
Molecular Weight170.16
XLogP2.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count12
Formal Charge0
Complexity160
SMILES
CC(=O)C1=CC=C(C=C1)C(F)F
InChI
InChI=1S/C9H8F2O/c1-6(12)7-2-4-8(5-3-7)9(10)11/h2-5,9H,1H3
InChIKey
XSVXRIZSFVAIRI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-[4-(Difluoromethyl)phenyl]ethan-1-one
CAS: 179990-93-3
CID: 45086527
Formula: C9H8F2O
MW: 170.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight170.16
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass170.05432120
Monoisotopic Mass170.05432120
Topological Polar Surface Area17.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity160
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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CatalogName
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