3,5-Dinitrophenyl Isocyanate - ≥95% , CAS No.59776-60-2

CAS: 59776-60-2 Cat. No.: B301329 Formula: C₇H₃N₃O₅ Peso molecolare: 209.12 Numero EC: 634-661-7

QUALITÀ & PUREZZA ≥95%

Synonyms

3,5-Dinitrophenyl isocyanate | 1-isocyanato-3,5-dinitrobenzene | 3,5-Dinitrophenylisocyanate | 5-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PENTANOICACID | Benzene, 1-isocyanato-3,5-dinitro- | JZPRXQSCMBDGKP-UHFFFAOYSA-N | 3,5-Dinitrophenyl isocyanate, 95% | A

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifiche

Sinonimi

3,5-Dinitrophenyl isocyanate | 1-isocyanato-3,5-dinitrobenzene | 3,5-Dinitrophenylisocyanate | 5-(1,3-DIOXO-1,3-DIHYDRO-ISOINDOL-2-YL)-PENTANOICACID | Benzene, 1-isocyanato-3,5-dinitro- | JZPRXQSCMBDGKP-UHFFFAOYSA-N | 3,5-Dinitrophenyl isocyanate, 95% | A

Specifiche e purezza

≥95%

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥95%

Nomi e identificatori

Sorrisi canonici

C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=C=O

IUPAC Name

1-isocyanato-3,5-dinitrobenzene

InChIKey

JZPRXQSCMBDGKP-UHFFFAOYSA-N

INCHI

1S/C7H3N3O5/c11-4-8-5-1-6(9(12)13)3-7(2-5)10(14)15/h1-3H

Isomeri SMILES

C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N=C=O

Peso molecolare

209.12

Reaxy-Rn

3097358

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3097358&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Isocyanates Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organooxygen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Isocyanate - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Sensibilità: Moisture sensitive
• Punto di fusione (°C): 82-87 °C
• Peso molecolare: 209.120 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 209.007 Da
• Monoisotopic Mass: 209.007 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 292.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1