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

• ChemBase ID: 54148
• Molecular Formular: C11H9F3O
• Molecular Mass: 214.1837696
• Monoisotopic Mass: 214.06054957
• SMILES: c1cccc(c1C(F)(F)F)/C=C/C(=O)C
• Canonical SMILES: CC(=O)/C=C/c1ccccc1C(F)(F)F
• InChI: InChI=1S/C11H9F3O/c1-8(15)6-7-9-4-2-3-5-10(9)11(12,13)14/h2-7H,1H3/b7-6+
• InChIKey: DNMFDFHJWALWGN-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 76293-37-3
• MDL Number: MFCD12827896
• PubChem SID: 162058911
• PubChem CID: 5373244

CALCULATED PROPERTIES

• Acid pKa: 19.681452
• 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: 18.6767 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+