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2-Bromo-3-formylbenzonitrile

CAT: 0926-WSA86455-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0926-WSA86455-01Size:50 mg
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CAS Number
446864-55-7
MDL Number
MFCD18206376
Smiles
C1=CC (=C (C (=C1) C#N) Br) C=O
Molecular Formula
C8H4BrNO
Molecular Weight
210.03 g/mol
Controlled
No

Chemical Information

2-Bromo-3-formylbenzonitrile
CAS Number446864-55-7
PubChem CID22265572
IUPAC Name2-bromo-3-formylbenzonitrile
Molecular FormulaC8H4BrNO
Molecular Weight210.03
XLogP1.8
Topological Polar Surface Area40.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count11
Formal Charge0
Complexity196
SMILES
C1=CC(=C(C(=C1)C#N)Br)C=O
InChI
InChI=1S/C8H4BrNO/c9-8-6(4-10)2-1-3-7(8)5-11/h1-3,5H
InChIKey
PHZMJSCJHNIUSL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Bromo-3-formylbenzonitrile
CAS: 446864-55-7
CID: 22265572
Formula: C8H4BrNO
MW: 210.03
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight210.03
XLogP31.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass208.94763
Monoisotopic Mass208.94763
Topological Polar Surface Area40.9 Ų
Heavy Atom Count11
Formal Charge0
Complexity196
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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