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

• ChemBase ID: 8250
• Molecular Formular: C11H9F3O
• Molecular Mass: 214.1837696
• Monoisotopic Mass: 214.06054957
• SMILES: c1cc(ccc1C(F)(F)F)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H9F3O/c1-8(15)2-3-9-4-6-10(7-5-9)11(12,13)14/h2-7H,1H3/b3-2+
• InChIKey: PHVQEHOBDSECPV-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80992-93-4
• MDL Number: MFCD00052848
• PubChem SID: 160971557
• PubChem CID: 5708853

CALCULATED PROPERTIES

• Acid pKa: 19.683828
• 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: 18.675491 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 118°C/4mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false