1-(3-fluoro-4-phenoxyphenyl)ethan-1-one

• ChemBase ID: 260812
• Molecular Formular: C14H11FO2
• Molecular Mass: 230.2343432
• Monoisotopic Mass: 230.07430781
• SMILES: c1(c(cc(C(=O)C)cc1)F)Oc1ccccc1
• Canonical SMILES: Fc1cc(ccc1Oc1ccccc1)C(=O)C
• InChI: InChI=1S/C14H11FO2/c1-10(16)11-7-8-14(13(15)9-11)17-12-5-3-2-4-6-12/h2-9H,1H3
• InChIKey: PPVHWFPRPONKQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-4-phenoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-fluoro-4-phenoxyphenyl)ethanone
• Synonyms: 1-(3-fluoro-4-phenoxyphenyl)ethan-1-one

Database IDs

• MDL Number: MFCD11136937
• PubChem SID: 164316722
• PubChem CID: 43188695

CALCULATED PROPERTIES

• Acid pKa: 15.991932
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1738825
• LogD (pH = 7.4): 3.1738825
• Log P: 3.1738825
• Molar Refractivity: 62.918 cm^3
• Polarizability: 24.04207 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.698

Product Information

• Purity: 95%