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

• ChemBase ID: 41409
• Molecular Formular: C16H12ClFO2
• Molecular Mass: 290.7166832
• Monoisotopic Mass: 290.05098552
• SMILES: C(=C\C(=O)C)/c1c(Oc2cc(c(cc2)Cl)F)cccc1
• Canonical SMILES: CC(=O)/C=C/c1ccccc1Oc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C16H12ClFO2/c1-11(19)6-7-12-4-2-3-5-16(12)20-13-8-9-14(17)15(18)10-13/h2-10H,1H3/b7-6+
• InChIKey: JODCITOIRNBODB-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-4-[2-(4-chloro-3-fluorophenoxy)phenyl]but-3-en-2-one
• IUPAC Traditional name: (3E)-4-[2-(4-chloro-3-fluorophenoxy)phenyl]but-3-en-2-one
• Synonyms: 4-[2-(4-Chloro-3-fluorophenoxy)phenyl]-3-buten-2-one

Database IDs

• MDL Number: MFCD02091020; MFCD02082409
• PubChem SID: 162046172
• PubChem CID: 5399171

CALCULATED PROPERTIES

• Acid pKa: 19.664555
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.7127457
• LogD (pH = 7.4): 4.7127457
• Log P: 4.7127457
• Molar Refractivity: 77.873 cm^3
• Polarizability: 29.477896 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68 - 70 °C; 68-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%