1-(2-fluoro-4-hydroxy-5-methoxyphenyl)ethan-1-one

• ChemBase ID: 97385
• Molecular Formular: C9H9FO3
• Molecular Mass: 184.1643632
• Monoisotopic Mass: 184.05357237
• SMILES: O=C(c1c(cc(c(c1)OC)O)F)C
• Canonical SMILES: COc1cc(C(=O)C)c(cc1O)F
• InChI: InChI=1S/C9H9FO3/c1-5(11)6-3-9(13-2)8(12)4-7(6)10/h3-4,12H,1-2H3
• InChIKey: JTOSXEWSXIZJGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-4-hydroxy-5-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-4-hydroxy-5-methoxyphenyl)ethanone
• Synonyms: 1-(2-Fluoro-4-hydroxy-5-methoxyphenyl)ethan-1-one; 4-Acetyl-5-fluoro-2-methoxyphenol; 5-Acetyl-4-fluoro-2-hydroxyanisole; 2'-Fluoro-4'-hydroxy-5'-methoxyacetophenone

Database IDs

• CAS Number: 1065076-49-4
• MDL Number: MFCD11101445
• PubChem SID: 162083995
• PubChem CID: 45933642

CALCULATED PROPERTIES

• Acid pKa: 7.417441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2071806
• LogD (pH = 7.4): 0.9233338
• Log P: 1.2123587
• Molar Refractivity: 45.1213 cm^3
• Polarizability: 16.947573 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-114°C

Safety Information

• Storage Warning: Harmful/Keep Cold/Store under Argon