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2',3',6'-Trifluoroacetophenone

CAT: 0024-sc-260334ASize: 5 gDry Ice: NoHazardous: No
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CAT#:0024-sc-260334ASize:5 g
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CAS Number
208173-22-2

Chemical Information

1-(2,3,6-Trifluorophenyl)ethanone
CAS Number208173-22-2
PubChem CID594247
IUPAC Name1-(2,3,6-trifluorophenyl)ethanone
Molecular FormulaC8H5F3O
Molecular Weight174.12
XLogP1.9
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count12
Formal Charge0
Complexity183
SMILES
CC(=O)C1=C(C=CC(=C1F)F)F
InChI
InChI=1S/C8H5F3O/c1-4(12)7-5(9)2-3-6(10)8(7)11/h2-3H,1H3
InChIKey
INDGVPJYDRJJPJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-(2,3,6-Trifluorophenyl)ethanone
CAS: 208173-22-2
CID: 594247
Formula: C8H5F3O
MW: 174.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight174.12
XLogP31.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass174.02924926
Monoisotopic Mass174.02924926
Topological Polar Surface Area17.1 Ų
Heavy Atom Count12
Formal Charge0
Complexity183
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
PC7202G-012',3',6'-Trifluoroacetophenone
PC7202K-012',4',6'-Trifluoroacetophenone
abx182978-012,4,6-Trifluoroacetophenone
PC7202D-012',3',4'-Trifluoroacetophenone
PC7346-012',3',5'-Trifluoroacetophenone
PC107266'-Amino-2',3'-difluoro-2,2,2-trifluoroacetophenone
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