3,4-DIMETHYLBENZONITRILE - ≥98% , CAS No.22884-95-3

CAS: 22884-95-3 Cat. No.: D168795 Summenformel: C₉H₉N Molekulargewicht: 131.179 EG-Nummer: 245-293-8

GRADE & PURITY ≥98%

Synonyms

SY033865 | 1,2-Dimethyl-4-cyanobenzene | EINECS 245-293-8 | DTXSID80177426 | UNII-9478C1670I | W-107453 | AKOS007930466 | 3,4-Dimethylbenzoic acid nitrile | AC-19497 | InChI=1/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H | 9478C1670I | Benzonitrile, 3,4-dimet

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SY033865 | 1,2-Dimethyl-4-cyanobenzene | EINECS 245-293-8 | DTXSID80177426 | UNII-9478C1670I | W-107453 | AKOS007930466 | 3,4-Dimethylbenzoic acid nitrile | AC-19497 | InChI=1/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H | 9478C1670I | Benzonitrile, 3,4-dimet

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504756004
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756004
• Kanonisches Lächeln: CC1=C(C=C(C=C1)C#N)C
• IUPAC Name: 3,4-dimethylbenzonitrile
• InChIKey: OWISXYQFTOYGRO-UHFFFAOYSA-N
• INCHI: 1S/C9H9N/c1-7-3-4-9(6-10)5-8(7)2/h3-5H,1-2H3
• Isomere SMILES: CC1=C(C=C(C=C1)C#N)C
• Molekulargewicht: 131.179
• Reaxy-Rn: 970523
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=970523&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: o-Xylenes Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-xylene - Xylene - Benzonitrile - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Beschreibung: 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

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Schmelzpunkt (°C): 64-68°C
• Molekulargewicht: 131.170 g/mol
• XLogP3: 2.900
• 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