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4- (2-Fluoroethyl) benzoic acid

CAT: 0926-UHB88384-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-UHB88384-01Size:50 mg
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CAS Number
819883-84-6
MDL Number
MFCD18910181
Smiles
C1=CC (=CC=C1CCF) C (=O) O
Molecular Formula
C9H9FO2
Molecular Weight
168.16 g/mol
Controlled
No

Chemical Information

4-(2-Fluoroethyl)benzoic acid
CAS Number819883-84-6
PubChem CID54170294
IUPAC Name4-(2-fluoroethyl)benzoic acid
Molecular FormulaC9H9FO2
Molecular Weight168.16
XLogP2.7
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Heavy Atom Count12
Formal Charge0
Complexity151
SMILES
C1=CC(=CC=C1CCF)C(=O)O
InChI
InChI=1S/C9H9FO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey
OUNSQQDBHGFWFM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Fluoroethyl)benzoic acid
CAS: 819883-84-6
CID: 54170294
Formula: C9H9FO2
MW: 168.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight168.16
XLogP32.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
Exact Mass168.05865769
Monoisotopic Mass168.05865769
Topological Polar Surface Area37.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity151
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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