trans,trans-4'-Ethyl-4-(3,4,5-trifluorophenyl)bicyclohexyl - ≥98% , CAS No.139215-80-8

CAS: 139215-80-8 Cat. No.: T161960 Peso molecular: 324.43 Número EC: 604-115-2 PubChem CID: 14984828

GRADE & PURITY ≥98%

Synonyms

J-500352 | trans(trans)-4-Ethyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane) | 4-ethyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexyl) | SCHEMBL14274421 | rel-(1R,1'r,4R,4'R)-4-ethyl-4'-(3,4,5-trifluorophenyl)-1,1'-bi(cyclohexane) | trans,trans-4'-Ethyl

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

J-500352 | trans(trans)-4-Ethyl-4'-(3, 4, 5-trifluorophenyl)-1, 1'-bi(cyclohexane) | 4-ethyl-4'-(3, 4, 5-trifluorophenyl)-1, 1'-bi(cyclohexyl) | SCHEMBL14274421 | rel-(1R, 1'r, 4R, 4'R)-4-ethyl-4'-(3, 4, 5-trifluorophenyl)-1, 1'-bi(cyclohexane) | trans, trans-4'-Ethyl

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504767744
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504767744
• Sonrisas canónicas: CCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C(=C3)F)F)F
• IUPAC Name: 5-[4-(4-ethylcyclohexyl)cyclohexyl]-1,2,3-trifluorobenzene
• InChIKey: DXFHMMVZUZLQFU-UHFFFAOYSA-N
• INCHI: 1S/C20H27F3/c1-2-13-3-5-14(6-4-13)15-7-9-16(10-8-15)17-11-18(21)20(23)19(22)12-17/h11-16H,2-10H2,1H3
• Isómeros SMILES: CCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C(=C3)F)F)F
• PubChem CID: 14984828
• Peso molecular: 324.43
• Reaxy-Rn: 7216338

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Organofluorides Hydrofluorocarbons Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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 Toluene
• Punto de fusión (°C): 73 °C
• Peso molecular: 324.400 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 324.206 Da
• Monoisotopic Mass: 324.206 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 344.000
• 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