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4-Cyanophenoxytetrafluorobromoethane

CAT: 0013-GTR19236043-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0013-GTR19236043-01Size:1 g
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Description
4-Cyanophenoxytetrafluorobromoethane
CAS Number
957372-61-1
Form
Colorless to slightly yellowish liquid
Smiles
FC (F) (C (F) (Br) F) OC1=CC=C (C#N) C=C1
Molecular Formula
C9H4BrF4NO
Molecular Weight
298.03
Storage Conditions
Storage/Stability: rt. Handling Conditions: avoid exposure to light
Notes
For research use only.

Chemical Information

4-(2-Bromo-1,1,2,2-tetrafluoroethoxy)benzonitrile
CAS Number957372-61-1
PubChem CID101432260
IUPAC Name4-(2-bromo-1,1,2,2-tetrafluoroethoxy)benzonitrile
Molecular FormulaC9H4BrF4NO
Molecular Weight298.03
XLogP3.9
Topological Polar Surface Area33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Heavy Atom Count16
Formal Charge0
Complexity293
SMILES
C1=CC(=CC=C1C#N)OC(C(F)(F)Br)(F)F
InChI
InChI=1S/C9H4BrF4NO/c10-8(11,12)9(13,14)16-7-3-1-6(5-15)2-4-7/h1-4H
InChIKey
QVIHMMQJDBFCHC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Bromo-1,1,2,2-tetrafluoroethoxy)benzonitrile
CAS: 957372-61-1
CID: 101432260
Formula: C9H4BrF4NO
MW: 298.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight298.03
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count3
Exact Mass296.94124
Monoisotopic Mass296.94124
Topological Polar Surface Area33 Ų
Heavy Atom Count16
Formal Charge0
Complexity293
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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