2′-(Trifluorometil)acetofenone - ≥98% , CAS No.17408-14-9

CAS: 17408-14-9 Cat. No.: T124295 Formula: CF₃C₆H₄COCH₃ Peso molecolare: 188.15 Beilstein Registry Number: 2259035 Numero EC: 241-434-2 PubChem CID: 87095

GRADE & PURITY ≥98%

Synonyms

3-IsopropoxybenzoicAcid | MFCD00000378 | UNII-4XLZ3PX3W9 | XHM36M4K7Q | CK1155 | FT-0601999 | InChI=1/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3 | PS-8444 | EN300-21247 | T1899 | 1-[2-(Trifluoromethyl)phenyl]ethanone | 2/'-(Trifluoromethyl)acetoph

Storage

Conservare a 2-8°C

Shipped In

Ghiaccio umido

Panoramica

Applicazione: il 2′-(trifluorometil)acetofenone

il 2′-(Trifluorometil)acetofenone è stato utilizzato per studiare l'uso del CuCF3 generato in situ per la sostituzione diretta del cloro con il CF3 in vari substrati aromatici.

Specifications

Sinonimi

3-IsopropoxybenzoicAcid | MFCD00000378 | UNII-4XLZ3PX3W9 | XHM36M4K7Q | CK1155 | FT-0601999 | InChI=1/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3 | PS-8444 | EN300-21247 | T1899 | 1-[2-(Trifluoromethyl)phenyl]ethanone | 2/'-(Trifluoromethyl)acetoph

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Conservare a 2-8°C

Spedito in

Ghiaccio umido

Purezza

≥98%

Nomi e identificatori

Pubchem Sid

504755862

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504755862

Sorrisi canonici

CC(=O)C1=CC=CC=C1C(F)(F)F

IUPAC Name

1-[2-(trifluoromethyl)phenyl]ethanone

InChIKey

FYDUUODXZQITBF-UHFFFAOYSA-N

INCHI

1S/C9H7F3O/c1-6(13)7-4-2-3-5-8(7)9(10,11)12/h2-5H,1H3

Isomeri SMILES

CC(=O)C1=CC=CC=C1C(F)(F)F

WGK Germania

3

PubChem CID

87095

Peso molecolare

188.15

Beilstein

2259035

Reaxy-Rn

2259035

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Indice di rifrazione: 1.4595
• Punto di infiammabilità (°F): 183.2 °F
• Punto di infiammabilità (°C): 84°C(Lit.)
• Punto di ebollizione (°C): 163-165°C
• Punto di fusione (°C): 15-17°C
• Peso molecolare: 188.150 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 188.045 Da
• Monoisotopic Mass: 188.045 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 198.000
• 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