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

• ChemBase ID: 41408
• Molecular Formular: C16H12BrFO2
• Molecular Mass: 335.1676832
• Monoisotopic Mass: 334.00046984
• SMILES: O(c1c(cc(cc1)Br)F)c1c(/C=C/C(=O)C)cccc1
• Canonical SMILES: CC(=O)/C=C/c1ccccc1Oc1ccc(cc1F)Br
• InChI: InChI=1S/C16H12BrFO2/c1-11(19)6-7-12-4-2-3-5-15(12)20-16-9-8-13(17)10-14(16)18/h2-10H,1H3/b7-6+
• InChIKey: NULGMYYXDTUAJE-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 451485-72-6
• MDL Number: MFCD02091019; MFCD02082408
• PubChem SID: 162046171
• PubChem CID: 5399170

CALCULATED PROPERTIES

• Acid pKa: 19.664755
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8774533
• LogD (pH = 7.4): 4.8774533
• Log P: 4.8774533
• Molar Refractivity: 80.691 cm^3
• Polarizability: 30.363857 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%