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3-Bromo-4-phenoxybenzonitrile

CAT: 0127-OR1097312Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
183111-00-4
MDL Number
MFCD18906613
Smiles
C1 (ccc (c (c1) Br) Oc1ccccc1) C#N

Chemical Information

3-Bromo-4-phenoxybenzonitrile
CAS Number183111-00-4
PubChem CID66667120
IUPAC Name3-bromo-4-phenoxybenzonitrile
Molecular FormulaC13H8BrNO
Molecular Weight274.11
XLogP3.9
Topological Polar Surface Area33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count16
Formal Charge0
Complexity266
SMILES
C1=CC=C(C=C1)OC2=C(C=C(C=C2)C#N)Br
InChI
InChI=1S/C13H8BrNO/c14-12-8-10(9-15)6-7-13(12)16-11-4-2-1-3-5-11/h1-8H
InChIKey
WIBDSXQWDQDYHV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-4-phenoxybenzonitrile
CAS: 183111-00-4
CID: 66667120
Formula: C13H8BrNO
MW: 274.11
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight274.11
XLogP33.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass272.97893
Monoisotopic Mass272.97893
Topological Polar Surface Area33 Ų
Heavy Atom Count16
Formal Charge0
Complexity266
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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