3′,5′-Bis(trifluoromethyl)acetophenone - ≥98% , CAS No.30071-93-3

CAS: 30071-93-3 Cat. No.: B120682 Molecular Weight: 256.14 Beilstein Registry Number: 2384789 EC Number: 250-023-7

GRADE & PURITY ≥98%

Synonyms

PS-7402 | AM20060284 | PB14074 | NCGC00263198-07 | 3,5-di(Trifluoromethyl)acetophenone | 1-[3,5-di(trifluoromethyl)phenyl]ethan-1-one | 3',5'-Bis(trifluoromethyl)acetophenone | 3',5'-bis-(trifluoromethyl)acetophenone | 3,5-Bis(trifluoromethyl)acetophenone

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

PS-7402 | AM20060284 | PB14074 | NCGC00263198-07 | 3, 5-di(Trifluoromethyl)acetophenone | 1-[3, 5-di(trifluoromethyl)phenyl]ethan-1-one | 3', 5'-Bis(trifluoromethyl)acetophenone | 3', 5'-bis-(trifluoromethyl)acetophenone | 3, 5-Bis(trifluoromethyl)acetophenone

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488187653
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488187653
• Canonical Smiles: CC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
• IUPAC Name: 1-[3,5-bis(trifluoromethyl)phenyl]ethanone
• InChIKey: MCYCSIKSZLARBD-UHFFFAOYSA-N
• INCHI: 1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3
• Isomeric SMILES: CC(=O)C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F
• WGK Germany: 3
• Molecular Weight: 256.14
• Beilstein: 2384789
• Reaxy-Rn: 2384789
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2384789&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Trifluoromethylbenzenes Acetophenones Benzoyl derivatives Aryl alkyl ketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Trifluoromethylbenzene - Acetophenone - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

• Refractive Index: 1.423
• Flash Point(°F): 179.6 °F
• Flash Point(°C): 82°(179°F)
• Boil Point(°C): 95-98 °C /15 mmHg
• Molecular Weight: 256.140 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 1
• Exact Mass: 256.032 Da
• Monoisotopic Mass: 256.032 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 270.000
• 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. Li Qiao, Jing Zhang, Yongjian Jiang, Bianqin Ma, Haomin Chen, Peng Gao, Pengfei Zhang, Anming Wang, Roger A. Sheldon.  (2024)  Near-infrared light-driven asymmetric photolytic reduction of ketone using inorganic-enzyme hybrid biocatalyst.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:38447845] [10.1016/j.ijbiomac.2024.130612]

2. Li Qiao, Bianqin Ma, Yongjian Jiang, Xiaoting Pan, Zhili Mao, Yi Zhang, Roger A. Sheldon, Anming Wang.  (2025)  Turning the band alignment of carbon dots for visible-light-driven enzymatic asymmetric reduction of aromatic ketone.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39761903] [10.1016/j.ijbiomac.2024.139444]

3. Bin Chen, Jun Hu, Zhihao Yu, Lin Zhu, Chunzheng Wu, Hongbo Yu.  (2025)  Improving the Activity and Selectivity of Ir/SiO2 for the Selective Hydrogenation of Unsaturated Carbonyl Compounds by SnO2 Promotion.  INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,      [PMID:] [10.1021/acs.iecr.4c04318]

4. Yifan Zhang, Jiaying Liu, Shiwei Wang, Zhihao Yu, Haojian Zhang, Dong Wang, Lin Zhu, Chunzheng Wu, Hongbo Yu.  (2025)  Enhanced Selective Hydrogenation of Acetophenone over KIT-6 Supported Pd-MO x (M = Fe, Co, Ni) Hybrid Nanostructures.  Catalysis Science & Technology,      [PMID:] [10.1039/D5CY01108F]