3′-Methyl-2,2,2-trifluoroacetophenone - ≥96% , CAS No.1736-06-7

CAS: 1736-06-7 Cat. No.: M356243 Formule: C₉H₇F₃O Poids moléculaire: 188.15 Numéro CE: 675-528-3

GRADE & PURITY ≥96%

Synonyms

NOHRMVQCINHTNH-UHFFFAOYSA-N | SCHEMBL312610 | STL555385 | AKOS005259702 | FS-1707 | 3/'-METHYL-2,2,2-TRIFLUOROACETOPHENONE | A811538 | J-010925 | 2,2,2-trifluoro-1-m-tolylethanone | 2,2,2-Trifluoro-1-m-tolyl-ethanone | AM20030154 | BBL101589 | Ethanone, 2

Storage

Room temperature

Shipped In

Normal

Vue d’ensemble

Application：

3'-Methyl-2,2,2-trifluoroacetophenone is a reactant used in the synthesis of (trifluoromethyl)phenyldiazirines for use in photoaffinity labelling.

Specifications

Synonymes

NOHRMVQCINHTNH-UHFFFAOYSA-N | SCHEMBL312610 | STL555385 | AKOS005259702 | FS-1707 | 3/'-METHYL-2,2,2-TRIFLUOROACETOPHENONE | A811538 | J-010925 | 2,2,2-trifluoro-1-m-tolylethanone | 2,2,2-Trifluoro-1-m-tolyl-ethanone | AM20030154 | BBL101589 | Ethanone, 2

Spécifications et pureté

≥96%

Conditions de stockage de stockage

Room temperature

Expédié en

Normal

Pureté

≥96%

Propriétés du produit

Ki Data

Acetylcholinesterase: Ki= 2.4 nM (Torpedo californica)

Noms et identifiants

Pubchem Sid

488193160

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488193160

Sourires canoniques

CC1=CC(=CC=C1)C(=O)C(F)(F)F

IUPAC Name

2,2,2-trifluoro-1-(3-methylphenyl)ethanone

InChIKey

NOHRMVQCINHTNH-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

CC1=CC(=CC=C1)C(=O)C(F)(F)F

Poids moléculaire

188.15

Reaxy-Rn

1870386

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1870386&ln=

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: Benzoyl derivatives Aryl alkyl ketones Toluenes Alpha-haloketones Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Toluene - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - 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

Mécanismes d'action

Propriétés chimiques et physiques

• Indice de réfraction: n20D1.46
• Point d'ébullition (°C): 73.5-74.5° C at 2 mmHg
• Point de fusion (°C): 5.87° C (Predicted)
• Poids moléculaire: 188.150 g/mol
• XLogP3: 3.100
• 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