3,5-Bis(trifluoromethyl)benzophenone - ≥97% , CAS No.21221-93-2

CAS: 21221-93-2 Cat. No.: B665266 Molecular Weight: 318.22 EC Number: 244-282-5 PubChem CID: 88830

GRADE & PURITY ≥97%

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• IUPAC Name: [3,5-bis(trifluoromethyl)phenyl]-phenylmethanone
• InChIKey: QETSMUIBVUASOJ-UHFFFAOYSA-N
• INCHI: 1S/C15H8F6O/c16-14(17,18)11-6-10(7-12(8-11)15(19,20)21)13(22)9-4-2-1-3-5-9/h1-8H
• Isomeric SMILES: C1=CC=C(C=C1)C(=O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
• PubChem CID: 88830
• Molecular Weight: 318.22

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzophenones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Trifluoromethylbenzenes Benzoyl derivatives Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Trifluoromethylbenzene - Benzoyl - Aryl ketone - Ketone - Organooxygen compound - Organofluoride - Organohalogen compound - Organic oxide - Alkyl fluoride - Organic oxygen compound - Alkyl halide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.
• 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

Chemical and Physical Properties

• Sensitivity: Air sensitive
• Freezing Point(°C): 1.4960
• Boil Point(°C): 111-112°/0.2mm
• Molecular Weight: 318.210 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 2
• Exact Mass: 318.048 Da
• Monoisotopic Mass: 318.048 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 372.000
• 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

References

1. Zhang Jinlin, Wang Mingyue, He Doudou, Zhang Liang, Liu Tianqing, Wang Kaikai.  (2023)  Synergetic regulation of cancer cells and exhausted T cells to fight cold tumors with a fluorinated EGCG-based nanocomplex.  JOURNAL OF NANOBIOTECHNOLOGY,  21  (1): (1-12).  [PMID:37957632] [10.1186/s12951-023-02205-6]