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2- (Pentafluorothio) benzonitrile

CAT: 0127-PC501443Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
1240256-89-6
MDL Number
MFCD16652432
Purity
=95%
Smiles
FS(F)(F)(F)(F)c1ccccc1C#N

Chemical Information

2-(Pentafluorothio)benzonitrile
CAS Number1240256-89-6
PubChem CID66523477
IUPAC Name2-(pentafluoro-lambda6-sulfanyl)benzonitrile
Molecular FormulaC7H4F5NS
Molecular Weight229.17
XLogP4.9
Topological Polar Surface Area24.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Heavy Atom Count14
Formal Charge0
Complexity284
SMILES
C1=CC=C(C(=C1)C#N)S(F)(F)(F)(F)F
InChI
InChI=1S/C7H4F5NS/c8-14(9,10,11,12)7-4-2-1-3-6(7)5-13/h1-4H
InChIKey
HZMOEVCJSPRORJ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(Pentafluorothio)benzonitrile
CAS: 1240256-89-6
CID: 66523477
Formula: C7H4F5NS
MW: 229.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight229.17
XLogP34.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count0
Exact Mass228.99846112
Monoisotopic Mass228.99846112
Topological Polar Surface Area24.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity284
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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