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2- (3-Fluorophenyl) benzonitrile

CAT: 0127-PC902361-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-PC902361-01Size:1 g
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CAS Number
1352318-38-7
MDL Number
MFCD05980284
Purity
98%
Smiles
Fc1cccc(c1)c2ccccc2C#N

Chemical Information

2-(3-Fluorophenyl)benzonitrile
CAS Number1352318-38-7
PubChem CID1393588
IUPAC Name2-(3-fluorophenyl)benzonitrile
Molecular FormulaC13H8FN
Molecular Weight197.21
XLogP3.6
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count15
Formal Charge0
Complexity255
SMILES
C1=CC=C(C(=C1)C#N)C2=CC(=CC=C2)F
InChI
InChI=1S/C13H8FN/c14-12-6-3-5-10(8-12)13-7-2-1-4-11(13)9-15/h1-8H
InChIKey
TWLRDJROKMCJIU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3-Fluorophenyl)benzonitrile
CAS: 1352318-38-7
CID: 1393588
Formula: C13H8FN
MW: 197.21
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight197.21
XLogP33.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass197.064077422
Monoisotopic Mass197.064077422
Topological Polar Surface Area23.8 Ų
Heavy Atom Count15
Formal Charge0
Complexity255
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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