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4-Chloro-3,5-dinitrobenzonitrile

CAT: 0572-TRC-C374080-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-C374080-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1930-72-9
Synonyms
3,5-Dinitro-4-chlorobenzonitrile; 4-Chloro-3,5-dinitrobenzonitrile; NSC 74453
Hazard Statement
Harmful in contact with skin.
Purity
>95% (HPLC)
Smiles
N#CC1=CC([N+]([O-])=O)=C(Cl)C([N+]([O-])=O)=C1
Molecular Formula
C7H2ClN3O4
Molecular Weight
227.56
InChI
InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
Additionnal Information
IUPAC name: 4-chloro-3,5-dinitrobenzonitrile
Shipping Conditions
Ice Packs
Storage Conditions
+4°C

Chemical Information

4-Chloro-3,5-dinitrobenzonitrile
CAS Number1930-72-9
PubChem CID16008
IUPAC Name4-chloro-3,5-dinitrobenzonitrile
Molecular FormulaC7H2ClN3O4
Molecular Weight227.56
XLogP2.7
Topological Polar Surface Area115
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Heavy Atom Count15
Formal Charge0
Complexity303
SMILES
C1=C(C=C(C(=C1[N+](=O)[O-])Cl)[N+](=O)[O-])C#N
InChI
InChI=1S/C7H2ClN3O4/c8-7-5(10(12)13)1-4(3-9)2-6(7)11(14)15/h1-2H
InChIKey
SCGDEDHSPCXGEC-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Chloro-3,5-dinitrobenzonitrile
CAS: 1930-72-9
CID: 16008
Formula: C7H2ClN3O4
MW: 227.56
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight227.56
XLogP32.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count0
Exact Mass226.9733832
Monoisotopic Mass226.9733832
Topological Polar Surface Area115 Ų
Heavy Atom Count15
Formal Charge0
Complexity303
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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