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

• ChemBase ID: 99578
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: O=C(c1cc(c(cc1)F)OC)C
• Canonical SMILES: COc1cc(ccc1F)C(=O)C
• InChI: InChI=1S/C9H9FO2/c1-6(11)7-3-4-8(10)9(5-7)12-2/h3-5H,1-2H3
• InChIKey: PFEGFUCYOHBDJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-3-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoro-3-methoxyphenyl)ethanone
• Synonyms: 1-(4-Fluoro-3-methoxyphenyl)ethan-1-one; 4'-Fluoro-3'-methoxyacetophenone 99+%; 4'-Fluoro-3'-methoxyacetophenone; 1-(4-fluoro-3-methoxyphenyl)ethan-1-one; 1-(4-Fluoro-3-Methoxyphenyl)ethanone; 4'-Fluoro-3'-methoxyacetophenone; 4'-氟-3'-甲氧基苯乙酮

Database IDs

• CAS Number: 64287-19-0
• EC Number: 000-000-0
• MDL Number: MFCD00272135
• Beilstein Number: 4381319
• PubChem SID: 162085841
• PubChem CID: 2774532

CALCULATED PROPERTIES

• Acid pKa: 16.020523
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.515924
• LogD (pH = 7.4): 1.515924
• Log P: 1.515924
• Molar Refractivity: 43.1404 cm^3
• Polarizability: 16.279387 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51-53°C
• Hydrophobicity(logP): 1.786

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%