N-Cyanomethyl-N-methyl-4-nitroaniline - ≥98% , CAS No.107023-66-5

CAS: 107023-66-5 Cat. No.: N159392 Peso molecular: 191.19 Número EC: 679-638-2

GRADE & PURITY ≥98%

Synonyms

N-Cyanomethyl-N-methyl-4-nitroaniline | 2-(N-methyl-4-nitro-anilino)acetonitrile;2-(Methyl(4-nitrophenyl)amino)acetonitrile | DTXSID40601030 | AKOS015836388 | MFCD00191337 | FT-0642635 | BS-44099 | CALCIUMZIRCONATE | 2-(Methyl(4-nitrophenyl)amino)acetonit

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

N-Cyanomethyl-N-methyl-4-nitroaniline | 2-(N-methyl-4-nitro-anilino)acetonitrile;2-(Methyl(4-nitrophenyl)amino)acetonitrile | DTXSID40601030 | AKOS015836388 | MFCD00191337 | FT-0642635 | BS-44099 | CALCIUMZIRCONATE | 2-(Methyl(4-nitrophenyl)amino)acetonit

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CN(CC#N)C1=CC=C(C=C1)[N+](=O)[O-]
• IUPAC Name: 2-(N-methyl-4-nitroanilino)acetonitrile
• InChIKey: DJOYTAUERRJRAT-UHFFFAOYSA-N
• INCHI: 1S/C9H9N3O2/c1-11(7-6-10)8-2-4-9(5-3-8)12(13)14/h2-5H,7H2,1H3
• Isómeros SMILES: CN(CC#N)C1=CC=C(C=C1)[N+](=O)[O-]
• Peso molecular: 191.19
• Reaxy-Rn: 10247327
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10247327&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Dialkylarylamines Aniline and substituted anilines Alpha-aminonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - C-nitro compound - Alpha-aminonitrile - Tertiary amine - Organic nitro compound - Carbonitrile - Nitrile - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxide - Cyanide - Organonitrogen compound - Amine - Organic nitrogen compound - Organic oxygen compound - Organic salt - Hydrocarbon derivative - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Acetone
• Peso molecular: 191.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 191.069 Da
• Monoisotopic Mass: 191.069 Da
• Topological Polar Surface Area: 72.900 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 245.000
• 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