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4-Nitrophenyl Isocyanide

CAT: 0572-TRC-N545288-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-N545288-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1984-23-2
Hazard Statement
Toxic if swallowed; UN number: UN2811; Packing Group: III
Purity
>95% (HPLC)
Smiles
[O-][N+](=O)c1ccc(cc1)[N+]#[C-]
Molecular Formula
C7 H4 N2 O2
Molecular Weight
148.119
InChI
InChI=1S/C7H4N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5H
Additionnal Information
IUPAC name: 1-isocyano-4-nitrobenzene
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

1-Isocyano-4-nitrobenzene
CAS Number1984-23-2
PubChem CID74802
IUPAC Name1-isocyano-4-nitrobenzene
Molecular FormulaC7H4N2O2
Molecular Weight148.12
XLogP1.2
Topological Polar Surface Area50.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Heavy Atom Count11
Formal Charge0
Complexity192
SMILES
[C-]#[N+]C1=CC=C(C=C1)[N+](=O)[O-]
InChI
InChI=1S/C7H4N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5H
InChIKey
WQFPYEBGLBCQOY-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Isocyano-4-nitrobenzene
CAS: 1984-23-2
CID: 74802
Formula: C7H4N2O2
MW: 148.12
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight148.12
XLogP31.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count0
Exact Mass148.027277375
Monoisotopic Mass148.027277375
Topological Polar Surface Area50.2 Ų
Heavy Atom Count11
Formal Charge0
Complexity192
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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