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4- (2-Bromoethyl) benzonitrile

CAT: 0013-GTR19276410-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19276410-01Size:10 mg
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Description
4- (2-Bromoethyl) benzonitrile is a PROTAC linker that can be used in the synthesis of PROTAC molecules.
CAS Number
72054-56-9
Smiles
N#CC1=CC=C (C=C1) CCBr
Molecular Formula
C9H8BrN
Molecular Weight
210.07
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

4-(2-Bromoethyl)benzonitrile
CAS Number72054-56-9
PubChem CID12886548
IUPAC Name4-(2-bromoethyl)benzonitrile
Molecular FormulaC9H8BrN
Molecular Weight210.07
XLogP2.8
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity150
SMILES
C1=CC(=CC=C1CCBr)C#N
InChI
InChI=1S/C9H8BrN/c10-6-5-8-1-3-9(7-11)4-2-8/h1-4H,5-6H2
InChIKey
NNNRGWOWXNCGCV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(2-Bromoethyl)benzonitrile
CAS: 72054-56-9
CID: 12886548
Formula: C9H8BrN
MW: 210.07
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.07
XLogP32.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass208.98401
Monoisotopic Mass208.98401
Topological Polar Surface Area23.8 Ų
Heavy Atom Count11
Formal Charge0
Complexity150
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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