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3- (4-Bromophenyl) propionitrile

CAT: 0024-sc-260439ASize: 5 gDry Ice: NoHazardous: No
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CAS Number
57775-08-3

Chemical Information

3-(4-Bromophenyl)propanenitrile
CAS Number57775-08-3
PubChem CID2735611
IUPAC Name3-(4-bromophenyl)propanenitrile
Molecular FormulaC9H8BrN
Molecular Weight210.07
XLogP2.6
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=C1CCC#N)Br
InChI
InChI=1S/C9H8BrN/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6H,1-2H2
InChIKey
QAWLKTDBUQOFEF-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(4-Bromophenyl)propanenitrile
CAS: 57775-08-3
CID: 2735611
Formula: C9H8BrN
MW: 210.07
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.07
XLogP32.6
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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