2'-(Trifluoromethyl)propiophenone - ≥97% , CAS No.16185-96-9

CAS: 16185-96-9 Cat. No.: T140245 Summenformel: C₁₀H₉F₃O Molekulargewicht: 202.18 Beilstein Registry Number: 2263292 EG-Nummer: 642-498-8 PubChem CID: 140040

GRADE & PURITY ≥97%

Synonyms

1-Propanone, 1-[2-(trifluoromethyl)phenyl]- | MFCD00013557 | 2'-(Trifluoromethyl)propiophenone | 1-[2-(Trifluoromethyl)phenyl]-1-propanone | CK1153 | FT-0608976 | SCHEMBL1950901 | SY022850 | 2-Benzyl-3,3,3-trifluoro-propionaldehyde | AKOS009158090 | PS-81

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

1-Propanone, 1-[2-(trifluoromethyl)phenyl]- | MFCD00013557 | 2'-(Trifluoromethyl)propiophenone | 1-[2-(Trifluoromethyl)phenyl]-1-propanone | CK1153 | FT-0608976 | SCHEMBL1950901 | SY022850 | 2-Benzyl-3,3,3-trifluoro-propionaldehyde | AKOS009158090 | PS-81

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

488188061

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488188061

Kanonisches Lächeln

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

IUPAC Name

1-[2-(trifluoromethyl)phenyl]propan-1-one

InChIKey

PUSBIOFSWWHNDD-UHFFFAOYSA-N

INCHI

1S/C10H9F3O/c1-2-9(14)7-5-3-4-6-8(7)10(11,12)13/h3-6H,2H2,1H3

Isomere SMILES

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

WGK Deutschland

3

PubChem CID

140040

Molekulargewicht

202.18

Beilstein

2263292

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Trifluoromethylbenzenes Phenylpropanes Benzoyl derivatives Aryl alkyl ketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Trifluoromethylbenzene - Phenylpropane - Aryl alkyl ketone - Benzoyl - Benzenoid - Monocyclic benzene moiety - Organic oxide - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Brechungsindex: 1.46
• Flammpunkt (°F): 213°F
• Flammpunkt (°C): 101°C
• Siedepunkt (°C): 220°C
• Molekulargewicht: 202.170 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 202.061 Da
• Monoisotopic Mass: 202.061 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 210.000
• 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