2,6-Bis(4-fluorobenzylidene)cyclohexanone - ≥96%(HPLC) , CAS No.62085-74-9

CAS: 62085-74-9 Cat. No.: B152264 Formula: C₂₀H₁₆F₂O Peso molecolare: 310.34 Beilstein Registry Number: 7(4)1800

GRADE & PURITY ≥96%(HPLC)

Synonyms

(2E,6E)-2,6-bis(4-fluorobenzylidene)cyclohexanone | NSC632830 | NSC-632830 | 2,6-bis-(4-Fluorobenzylidene)cyclohexanone | 2,6-Bis(4-fluorobenzylidene)cyclohexanone | AKOS001030473 | (2E,6E)-2,6-bis[(4-fluorophenyl)methylidene]cyclohexan-1-one | 6R-0035 |

Storage

Room temperature

Shipped In

Normal

Specifications

Sinonimi

(2E,6E)-2,6-bis(4-fluorobenzylidene)cyclohexanone | NSC632830 | NSC-632830 | 2,6-bis-(4-Fluorobenzylidene)cyclohexanone | 2,6-Bis(4-fluorobenzylidene)cyclohexanone | AKOS001030473 | (2E,6E)-2,6-bis[(4-fluorophenyl)methylidene]cyclohexan-1-one | 6R-0035 |

Specifiche e purezza

≥96%(HPLC)

Condizioni di conservazione di stoccaggio

Room temperature

Spedito in

Normal

Purezza

≥96%(HPLC)

Nomi e identificatori

• Pubchem Sid: 488191966
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488191966
• Sorrisi canonici: C1CC(=CC2=CC=C(C=C2)F)C(=O)C(=CC3=CC=C(C=C3)F)C1
• IUPAC Name: (2E,6E)-2,6-bis[(4-fluorophenyl)methylidene]cyclohexan-1-one
• InChIKey: STPNBQOTKFPYEG-UNZYHPAISA-N
• INCHI: 1S/C20H16F2O/c21-18-8-4-14(5-9-18)12-16-2-1-3-17(20(16)23)13-15-6-10-19(22)11-7-15/h4-13H,1-3H2/b16-12+,17-13+
• Isomeri SMILES: C1C/C(=C\C2=CC=C(C=C2)F)/C(=O)/C(=C/C3=CC=C(C=C3)F)/C1
• Peso molecolare: 310.34
• Beilstein: 7(4)1800
• Reaxy-Rn: 9788635
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9788635&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Classe Diarylheptanoids
      • Subclass Linear diarylheptanoids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Classe: Diarylheptanoids
• Subclass: Linear diarylheptanoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Linear diarylheptanoids
• Alternative Parents: Fluorobenzenes Aryl fluorides Cyclic ketones Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Linear 1,7-diphenylheptane skeleton - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Cyclic ketone - Ketone - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as linear diarylheptanoids. These are diarylheptanoids with an open heptane chain. The two aromatic rings are linked only by the heptane chain.
• 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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Meccanismi d'azione

Proprietà chimiche e fisiche

• Peso molecolare: 310.300 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 310.117 Da
• Monoisotopic Mass: 310.117 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 436.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1

Domande frequenti

How should this product be stored?

Store at room temperature.

What is the purity of this product, and how is it determined?

This product is supplied at ≥96% purity, determined by HPLC. Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 62085-74-9, the molecular formula is C20H16F2O, and the molecular weight is 310.34 g/mol. InChIKey STPNBQOTKFPYEG-UNZYHPAISA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.