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4-Bromophthalonitrile

CAT: 0127-OR928489-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-OR928489-01Size:100 mg
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CAS Number
70484-01-4
MDL Number
MFCD00221794
Purity
98%
Smiles
Brc1ccc(C#N)c(c1)C#N

Chemical Information

4-Bromophthalonitrile
CAS Number70484-01-4
PubChem CID11356223
IUPAC Name4-bromobenzene-1,2-dicarbonitrile
Molecular FormulaC8H3BrN2
Molecular Weight207.03
XLogP2.1
Topological Polar Surface Area47.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity231
SMILES
C1=CC(=C(C=C1Br)C#N)C#N
InChI
InChI=1S/C8H3BrN2/c9-8-2-1-6(4-10)7(3-8)5-11/h1-3H
InChIKey
ARAONWRSVQOHIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Bromophthalonitrile
CAS: 70484-01-4
CID: 11356223
Formula: C8H3BrN2
MW: 207.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight207.03
XLogP32.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass205.94796
Monoisotopic Mass205.94796
Topological Polar Surface Area47.6 Ų
Heavy Atom Count11
Formal Charge0
Complexity231
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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