1-(4-Fluorophenyl)cyclohexanecarbonitrile - ≥95% , CAS No.71486-43-6

CAS: 71486-43-6 Cat. No.: F186201 Formule: C₁₃H₁₄FN Poids moléculaire: 203.3 Numéro CE: 275-515-9

GRADE & PURITY ≥95%

Synonyms

1-(4-Fluorophenyl)cyclohexanecarbonitrile | AKOS009158353 | DTXSID00221697 | EN300-205342 | SCHEMBL1021622 | EINECS 275-515-9 | Z361884256 | AS-36484 | FT-0641351 | A837201 | MFCD00800617 | AMY4622 | 1-(4-fluorophenyl)cyclohexane-1-carbonitrile

Storage

Room temperature

Shipped In

Normal

Specifications

Synonymes

1-(4-Fluorophenyl)cyclohexanecarbonitrile | AKOS009158353 | DTXSID00221697 | EN300-205342 | SCHEMBL1021622 | EINECS 275-515-9 | Z361884256 | AS-36484 | FT-0641351 | A837201 | MFCD00800617 | AMY4622 | 1-(4-fluorophenyl)cyclohexane-1-carbonitrile

Spécifications et pureté

≥95%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥95%

Noms et identifiants

• Sourires canoniques: C1CCC(CC1)(C#N)C2=CC=C(C=C2)F
• IUPAC Name: 1-(4-fluorophenyl)cyclohexane-1-carbonitrile
• InChIKey: CXHLRVDEACWSNN-UHFFFAOYSA-N
• INCHI: 1S/C13H14FN/c14-12-6-4-11(5-7-12)13(10-15)8-2-1-3-9-13/h4-7H,1-3,8-9H2
• Isomères SMILES: C1CCC(CC1)(C#N)C2=CC=C(C=C2)F
• Poids moléculaire: 203.3
• Reaxy-Rn: 21215931
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21215931&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Nitriles Organopnictogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 203.250 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 203.111 Da
• Monoisotopic Mass: 203.111 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 251.000
• 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