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Pentafluorophenylacetonitrile

CAT: 0127-PC5660-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0127-PC5660-01Size:1 g
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CAS Number
653-30-5
Synonyms
2,3,4,5,6-Pentafluorobenzyl cyanide, (Pentafluorophenyl) acetonitrile
MDL Number
MFCD00013814
Purity
98%
Smiles
Fc1c(F)c(F)c(CC#N)c(F)c1F

Chemical Information

2,3,4,5,6-Pentafluorophenylacetonitrile
CAS Number653-30-5
PubChem CID69554
IUPAC Name2-(2,3,4,5,6-pentafluorophenyl)acetonitrile
Molecular FormulaC8H2F5N
Molecular Weight207.10
XLogP2.1
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Heavy Atom Count14
Formal Charge0
Complexity233
SMILES
C(C#N)C1=C(C(=C(C(=C1F)F)F)F)F
InChI
InChI=1S/C8H2F5N/c9-4-3(1-2-14)5(10)7(12)8(13)6(4)11/h1H2
InChIKey
YDNOJUAQBFXZCR-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,3,4,5,6-Pentafluorophenylacetonitrile
CAS: 653-30-5
CID: 69554
Formula: C8H2F5N
MW: 207.10
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.10
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count1
Exact Mass207.01073988
Monoisotopic Mass207.01073988
Topological Polar Surface Area23.8 Ų
Heavy Atom Count14
Formal Charge0
Complexity233
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

Alternative Products

CatalogName
P03200Pentafluorophenylacetonitrile 97%
sc-2383022,3,4,5,6-Pentafluorophenylacetonitrile

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