1-{3-fluoro-4-[(3-methylphenyl)methoxy]phenyl}ethan-1-one

• ChemBase ID: 41773
• Molecular Formular: C16H15FO2
• Molecular Mass: 258.2875032
• Monoisotopic Mass: 258.10560794
• SMILES: c1(cc(c(OCc2cc(ccc2)C)cc1)F)C(=O)C
• Canonical SMILES: Cc1cccc(c1)COc1ccc(cc1F)C(=O)C
• InChI: InChI=1S/C16H15FO2/c1-11-4-3-5-13(8-11)10-19-16-7-6-14(12(2)18)9-15(16)17/h3-9H,10H2,1-2H3
• InChIKey: DFDNXELRJRJYBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-fluoro-4-[(3-methylphenyl)methoxy]phenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-fluoro-4-[(3-methylphenyl)methoxy]phenyl}ethanone
• Synonyms: 1-{3-Fluoro-4-[(3-methylbenzyl)oxy]phenyl}-1-ethanone; 1-[3-Fluoro-4-(3-methylbenzyloxy)phenyl]-1-ethanone

Database IDs

• MDL Number: MFCD06659567
• PubChem SID: 162046536
• PubChem CID: 2783223

CALCULATED PROPERTIES

• Acid pKa: 16.051708
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7538185
• LogD (pH = 7.4): 3.7538185
• Log P: 3.7538185
• Molar Refractivity: 72.7942 cm^3
• Polarizability: 27.58374 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; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%