4-(trans-4-etilciclohexil)benzonitrilo - ≥98%(GC) , CAS No.72928-54-2

CAS: 72928-54-2 Cat. No.: T136852 Peso molecular: 213.32 Número EC: 277-084-2 PubChem CID: 175307

GRADE & PURITY ≥98%(GC)

Synonyms

C15H19N | trans-4-Ethylcyclohexyl-4'-benzonitrile | A837867 | BBHJTCADCKZYSO-UHFFFAOYSA- | BBHJTCADCKZYSO-UHFFFAOYSA-N | InChI=1/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3 | W-104474 | FT-0689228 | DS-13122 | UNII

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

C15H19N | trans-4-Ethylcyclohexyl-4'-benzonitrile | A837867 | BBHJTCADCKZYSO-UHFFFAOYSA- | BBHJTCADCKZYSO-UHFFFAOYSA-N | InChI=1/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6, 9-10, 12, 14H, 2-4, 7-8H2, 1H3 | W-104474 | FT-0689228 | DS-13122 | UNII

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 488188486
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188486
• Sonrisas canónicas: CCC1CCC(CC1)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-(4-ethylcyclohexyl)benzonitrile
• InChIKey: BBHJTCADCKZYSO-UHFFFAOYSA-N
• INCHI: 1S/C15H19N/c1-2-12-3-7-14(8-4-12)15-9-5-13(11-16)6-10-15/h5-6,9-10,12,14H,2-4,7-8H2,1H3
• Isómeros SMILES: CCC1CCC(CC1)C2=CC=C(C=C2)C#N
• PubChem CID: 175307
• Peso molecular: 213.32
• Reaxy-Rn: 6768665

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: Nitriles Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 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

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 41 °C
• Peso molecular: 213.320 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 213.152 Da
• Monoisotopic Mass: 213.152 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 246.000
• 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

Referencias

1. Wei Zhang, LianRui Duan, JiaYi Liang, Ziyan Liu, GuangYu Jiang, Ziyan Wang, Huiwen Kang, Danyang Huang, Ai Gao.  (2025)  Mechanistic Insights into the Effects of Liquid Crystalline Monomers on Intestinal Stem Cell Differentiation Imbalance by Integrating Machine Learning and Adverse Outcome Pathway Framework Based on Organoids.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:40878620] [10.1021/acs.est.5c07403]