2,2'-(5-Methyl-1,3-phenylene)bis(2-methylpropanenitrile) - ≥98% , CAS No.120511-72-0

CAS: 120511-72-0 Cat. No.: M190056 Peso molecular: 226.32 Número EC: 427-220-3

GRADE & PURITY ≥98%

Synonyms

Anastrozole Impurity A | 3,5-Di[(2,2-Dimethyl)Cyanomethyl]Toluene | AKOS005257888 | UNII-3E89N64V9Z | 2,2'-(5-Methyl-1,3-phenylene)di(2-methylpropiononitrile) | n-(6-chloro-3-pyridyl)methyl-n-methylamine | 2,2'-(5-METHYL-1,3-PHENYLENE)DI(2-METHYLPROPANENI

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

Anastrozole Impurity A | 3, 5-Di[(2, 2-Dimethyl)Cyanomethyl]Toluene | AKOS005257888 | UNII-3E89N64V9Z | 2, 2'-(5-Methyl-1, 3-phenylene)di(2-methylpropiononitrile) | n-(6-chloro-3-pyridyl)methyl-n-methylamine | 2, 2'-(5-METHYL-1, 3-PHENYLENE)DI(2-METHYLPROPANENI

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504768003
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768003
• Sonrisas canónicas: CC1=CC(=CC(=C1)C(C)(C)C#N)C(C)(C)C#N
• IUPAC Name: 2-[3-(2-cyanopropan-2-yl)-5-methylphenyl]-2-methylpropanenitrile
• InChIKey: SJECEXNMZXMXNE-UHFFFAOYSA-N
• INCHI: 1S/C15H18N2/c1-11-6-12(14(2,3)9-16)8-13(7-11)15(4,5)10-17/h6-8H,1-5H3
• Isómeros SMILES: CC1=CC(=CC(=C1)C(C)(C)C#N)C(C)(C)C#N
• Peso molecular: 226.32
• Reaxy-Rn: 11291778
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11291778&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Phenylpropanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanes
• Alternative Parents: Toluenes Nitriles Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylpropane - Toluene - Nitrile - Carbonitrile - Organic nitrogen compound - Cyanide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
• 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

• Peso molecular: 226.320 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 226.147 Da
• Monoisotopic Mass: 226.147 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 338.000
• 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