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2-Chloro-5'-fluoroacetophenone

CAT: 0127-PC905062-01Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-PC905062-01Size:250 mg
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CAS Number
53688-18-9
Synonyms
2-Chloro-1- (3-fluorophenyl) ethanone
MDL Number
MFCD09992878
Purity
96%
Smiles
Fc1cccc(c1)C(=O)CCl

Chemical Information

2-Chloro-1-(3-fluorophenyl)ethanone
CAS Number53688-18-9
PubChem CID22248838
IUPAC Name2-chloro-1-(3-fluorophenyl)ethanone
Molecular FormulaC8H6ClFO
Molecular Weight172.58
XLogP2.4
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity149
SMILES
C1=CC(=CC(=C1)F)C(=O)CCl
InChI
InChI=1S/C8H6ClFO/c9-5-8(11)6-2-1-3-7(10)4-6/h1-4H,5H2
InChIKey
XGRNMEBMWPBPRT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Chloro-1-(3-fluorophenyl)ethanone
CAS: 53688-18-9
CID: 22248838
Formula: C8H6ClFO
MW: 172.58
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.58
XLogP32.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass172.0091207
Monoisotopic Mass172.0091207
Topological Polar Surface Area17.1 Ų
Heavy Atom Count11
Formal Charge0
Complexity149
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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