1-(4-tert-butylphenyl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 94874
• Molecular Formular: C12H13F3O
• Molecular Mass: 230.2262296
• Monoisotopic Mass: 230.0918497
• SMILES: O=C(c1ccc(cc1)C(C)(C)C)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C12H13F3O/c1-11(2,3)9-6-4-8(5-7-9)10(16)12(13,14)15/h4-7H,1-3H3
• InChIKey: JGHXRQPPRZMKDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylphenyl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(4-tert-butylphenyl)-2,2,2-trifluoroethanone
• Synonyms: 1-[4-(tert-Butyl)phenyl]-2,2,2-trifluoroethan-1-one; 4'-(tert-Butyl)-2,2,2-trifluoroacetophenone 97%; 4'-TERT-BUTYL-2,2,2-TRIFLUOROACETOPHENONE

Database IDs

• CAS Number: 73471-97-3
• MDL Number: MFCD01319979
• PubChem SID: 162081528
• PubChem CID: 2757348

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.208278
• LogD (pH = 7.4): 4.208278
• Log P: 4.208278
• Molar Refractivity: 56.1369 cm^3
• Polarizability: 20.594786 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%