(2E)-1-(4-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

• ChemBase ID: 44218
• Molecular Formular: C15H11FO2
• Molecular Mass: 242.2450432
• Monoisotopic Mass: 242.07430781
• SMILES: C(=C\c1ccc(cc1)O)/C(=O)c1ccc(cc1)F
• Canonical SMILES: Oc1ccc(cc1)/C=C/C(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H11FO2/c16-13-6-4-12(5-7-13)15(18)10-3-11-1-8-14(17)9-2-11/h1-10,17H/b10-3+
• InChIKey: APSLSSPGSTXOJC-XCVCLJGOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-(4-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one; 1-(4-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-1-(4-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one; 1-(4-fluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one
• Synonyms: 1-(4-Fluorophenyl)-3-(4-hydroxyphenyl)-2-propen-1-one; 1-(4-Fluorophenyl)-3-(4-hydroxyphenyl)prop-2-en-1-one

Database IDs

• CAS Number: 7397-22-0
• MDL Number: MFCD00206942
• PubChem SID: 162048981
• PubChem CID: 5377024

CALCULATED PROPERTIES

• Acid pKa: 9.035392
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.729336
• LogD (pH = 7.4): 3.7195802
• Log P: 3.729462
• Molar Refractivity: 69.0743 cm^3
• Polarizability: 25.581394 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 190 °C; 189-190°C

Safety Information

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

Product Information

• Purity: >95%