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3'- (Trifluoromethyl) acetophenone

CAT: 1299-RG-E141784-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-E141784-01Size:10 mg
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CAS Number
349-76-8
Synonyms
1- (3- (trifluoromethyl) phenyl) ethan-1-one
Molecular Formula
C9H7F3O
Molecular Weight
188.15

Chemical Information

3'-(Trifluoromethyl)acetophenone
CAS Number349-76-8
PubChem CID67682
IUPAC Name1-[3-(trifluoromethyl)phenyl]ethanone
Molecular FormulaC9H7F3O
Molecular Weight188.15
XLogP3
Topological Polar Surface Area17.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity198
SMILES
CC(=O)C1=CC(=CC=C1)C(F)(F)F
InChI
InChI=1S/C9H7F3O/c1-6(13)7-3-2-4-8(5-7)9(10,11)12/h2-5H,1H3
InChIKey
ABXGMGUHGLQMAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3'-(Trifluoromethyl)acetophenone
CAS: 349-76-8
CID: 67682
Formula: C9H7F3O
MW: 188.15
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight188.15
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass188.04489933
Monoisotopic Mass188.04489933
Topological Polar Surface Area17.1 Ų
Heavy Atom Count13
Formal Charge0
Complexity198
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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