3-Methyl-4-nitrobenzonitrile - ≥97% , CAS No.96784-54-2

CAS: 96784-54-2 Cat. No.: M196121 Fórmula: C₈H₆N₂O₂ Peso molecular: 162.15 Número EC: 619-245-5

GRADE & PURITY ≥97%

Synonyms

A20992 | MFCD00017615 | DS-10913 | InChI=1/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3 | AKOS006229595 | Benzonitrile, 3-methyl-4-nitro- | IHVNKSXTJZNBQA-UHFFFAOYSA- | 4-Nitro-m-tolunitrile | SCHEMBL1026558 | EN300-160573 | DTXSID70384248 | 3-Methyl-

Storage

Store at 2-8°C

Shipped In

Wet ice

Descripción general

application：

3-Methyl-4-nitrobenzonitrile is used to produce 4-amino-3-methyl-benzonitrile.

Specifications

Sinónimos

A20992 | MFCD00017615 | DS-10913 | InChI=1/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3 | AKOS006229595 | Benzonitrile, 3-methyl-4-nitro- | IHVNKSXTJZNBQA-UHFFFAOYSA- | 4-Nitro-m-tolunitrile | SCHEMBL1026558 | EN300-160573 | DTXSID70384248 | 3-Methyl-

Especificaciones y pureza

≥97%

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

≥97%

Nombres e identificadores

Pubchem Sid

528759007

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528759007

Sonrisas canónicas

CC1=C(C=CC(=C1)C#N)[N+](=O)[O-]

IUPAC Name

3-methyl-4-nitrobenzonitrile

InChIKey

IHVNKSXTJZNBQA-UHFFFAOYSA-N

INCHI

1S/C8H6N2O2/c1-6-4-7(5-9)2-3-8(6)10(11)12/h2-4H,1H3

Isómeros SMILES

CC1=C(C=CC(=C1)C#N)[N+](=O)[O-]

Peso molecular

162.15

Reaxy-Rn

2443778

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2443778&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: Nitrotoluenes Nitroaromatic compounds Benzonitriles Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Nitriles Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Benzonitrile - Nitroaromatic compound - Toluene - C-nitro compound - 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 - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - 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: Insoluble in water
• Punto de fusión (°C): 72.5°C-81.5°C
• Peso molecular: 162.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 162.043 Da
• Monoisotopic Mass: 162.043 Da
• Topological Polar Surface Area: 69.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 225.000
• 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