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3-Formyl-4-nitrobenzonitrile

CAT: 0572-TRC-F700855-10GSize: 10 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-F700855-10GSize:10 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
90178-82-8
Synonyms
5-Cyano-2-nitrobenzaldehyde;
Hazard Statement
No Data Available
Smiles
[O-][N+](=O)c1ccc(cc1C=O)C#N
Molecular Formula
C8H4N2O3
Molecular Weight
176.13
Shipping Conditions
Room Temperature

Chemical Information

3-Formyl-4-nitrobenzonitrile
CAS Number90178-82-8
PubChem CID13238553
IUPAC Name3-formyl-4-nitrobenzonitrile
Molecular FormulaC8H4N2O3
Molecular Weight176.13
XLogP1.5
Topological Polar Surface Area86.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity262
SMILES
C1=CC(=C(C=C1C#N)C=O)[N+](=O)[O-]
InChI
InChI=1S/C8H4N2O3/c9-4-6-1-2-8(10(12)13)7(3-6)5-11/h1-3,5H
InChIKey
KVFQELNRGJIUKT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Formyl-4-nitrobenzonitrile
CAS: 90178-82-8
CID: 13238553
Formula: C8H4N2O3
MW: 176.13
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight176.13
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass176.02219199
Monoisotopic Mass176.02219199
Topological Polar Surface Area86.7 Ų
Heavy Atom Count13
Formal Charge0
Complexity262
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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