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3- (4-Fluorophenyl) hexanoic acid

CAT: 0127-PC107183Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0127-PC107183Size:1 Each
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CAS Number
162549-28-2
Purity
=95%
Smiles
CCCC(CC(=O)O)c1ccc(F)cc1

Chemical Information

3-(4-Fluorophenyl)hexanoic acid
CAS Number162549-28-2
PubChem CID23293604
IUPAC Name3-(4-fluorophenyl)hexanoic acid
Molecular FormulaC12H15FO2
Molecular Weight210.24
XLogP3.2
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count15
Formal Charge0
Complexity198
SMILES
CCCC(CC(=O)O)C1=CC=C(C=C1)F
InChI
InChI=1S/C12H15FO2/c1-2-3-10(8-12(14)15)9-4-6-11(13)7-5-9/h4-7,10H,2-3,8H2,1H3,(H,14,15)
InChIKey
CIIKQJPMWSBLKX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Fluorophenyl)hexanoic acid
CAS: 162549-28-2
CID: 23293604
Formula: C12H15FO2
MW: 210.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.24
XLogP33.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass210.10560788
Monoisotopic Mass210.10560788
Topological Polar Surface Area37.3 Ų
Heavy Atom Count15
Formal Charge0
Complexity198
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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