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4-[2- (4-bromophenyl) ethynyl]benzonitrile

CAT: 1266-JH628954Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH628954Size:1 Each
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CAS Number
135529-38-3
HS Code
2933990099
Stability
Pindolol tablets should be protected from light and stored in well-closed containers.
Molecular Formula
C15H8BrN
Molecular Weight
282.13472
Product Name Synonym
Benzonitrile,4-[ (4-bromophenyl) ethynyl]
Safety Statements
S26-S37/39

Chemical Information

4-[(4-Bromophenyl)ethynyl]benzonitrile
CAS Number135529-38-3
PubChem CID22922879
IUPAC Name4-[2-(4-bromophenyl)ethynyl]benzonitrile
Molecular FormulaC15H8BrN
Molecular Weight282.13
XLogP4.4
Topological Polar Surface Area23.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count17
Formal Charge0
Complexity350
SMILES
C1=CC(=CC=C1C#CC2=CC=C(C=C2)Br)C#N
InChI
InChI=1S/C15H8BrN/c16-15-9-7-13(8-10-15)2-1-12-3-5-14(11-17)6-4-12/h3-10H
InChIKey
NRUIHUQSHABEAU-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-[(4-Bromophenyl)ethynyl]benzonitrile
CAS: 135529-38-3
CID: 22922879
Formula: C15H8BrN
MW: 282.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight282.13
XLogP34.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass280.98401
Monoisotopic Mass280.98401
Topological Polar Surface Area23.8 Ų
Heavy Atom Count17
Formal Charge0
Complexity350
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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