2,4-Dimetilbenzonitrilo - ≥98% , CAS No.21789-36-6

CAS: 21789-36-6 Cat. No.: D154445 Peso molecular: 131.18 Número EC: 244-580-5

GRADE & PURITY ≥98%

Synonyms

2,4-Dimethylbenzonitril [German] | 2,4-Dimethylbenzonitril | 2,4-Dimethylbenzonitrile | 2,4-dimethyl-benzonitrile | Y98DL78H3C | STR08989 | MFCD00016377 | DI43577000 | EINECS 244-580-5 | SY050351 | AKOS008969312 | D4495 | NIOSH/DI4357700 | UNII-Y98DL78H3C

Storage

Conservar a 2-8°C

Shipped In

Hielo húmedo

Specifications

Sinónimos

2, 4-Dimethylbenzonitril [German] | 2, 4-Dimethylbenzonitril | 2, 4-Dimethylbenzonitrile | 2, 4-dimethyl-benzonitrile | Y98DL78H3C | STR08989 | MFCD00016377 | DI43577000 | EINECS 244-580-5 | SY050351 | AKOS008969312 | D4495 | NIOSH/DI4357700 | UNII-Y98DL78H3C

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Conservar a 2-8°C

Enviado en

Hielo húmedo

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504755978
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504755978
• Sonrisas canónicas: CC1=CC(=C(C=C1)C#N)C
• IUPAC Name: 2,4-dimethylbenzonitrile
• InChIKey: QLZDTHTXOUOSCV-UHFFFAOYSA-N
• INCHI: 1S/C9H9N/c1-7-3-4-9(6-10)8(2)5-7/h3-5H,1-2H3
• Isómeros SMILES: CC1=CC(=C(C=C1)C#N)C
• Peso molecular: 131.18
• Reaxy-Rn: 2042214
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2042214&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: m-Xylenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: M-xylene - Xylene - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

• Punto de inflamación (°C): 99 °C
• Punto de ebullición (°C): 109°C/17mmHg(lit.)
• Punto de fusión (°C): 22 °C
• Peso molecular: 131.170 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 131.073 Da
• Monoisotopic Mass: 131.073 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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