4-[3-(trifluoromethyl)phenyl]but-3-en-2-one

• ChemBase ID: 8249
• Molecular Formular: C11H9F3O
• Molecular Mass: 214.1837696
• Monoisotopic Mass: 214.06054957
• SMILES: c1cc(cc(c1)/C=C/C(=O)C)C(F)(F)F
• Canonical SMILES: CC(=O)/C=C/c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O/c1-8(15)5-6-9-3-2-4-10(7-9)11(12,13)14/h2-7H,1H3/b6-5+
• InChIKey: WIFIQCQDQCBMCM-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(trifluoromethyl)phenyl]but-3-en-2-one; (3E)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
• IUPAC Traditional name: 4-[3-(trifluoromethyl)phenyl]but-3-en-2-one; 3-(trifluoromethyl)cinnamoyl
• Synonyms: 1-[3-(Trifluoromethyl)phenyl]but-1-en-3-one 97%; 1-[3-(Trifluoromethyl)phenyl]but-1-en-3-one

Database IDs

• CAS Number: 80992-92-3
• MDL Number: MFCD00052843; MFCD09998085
• PubChem SID: 160971556
• PubChem CID: 5375568

CALCULATED PROPERTIES

• Acid pKa: 19.68553
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3435602
• LogD (pH = 7.4): 3.3435602
• Log P: 3.3435602
• Molar Refractivity: 52.5847 cm^3
• Polarizability: 18.675632 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 115°C/2.5mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false