1-(2-fluoro-6-methoxyphenyl)ethan-1-one

• ChemBase ID: 97461
• Molecular Formular: C9H9FO2
• Molecular Mass: 168.1649632
• Monoisotopic Mass: 168.05865775
• SMILES: O=C(c1c(cccc1OC)F)C
• Canonical SMILES: COc1cccc(c1C(=O)C)F
• InChI: InChI=1S/C9H9FO2/c1-6(11)9-7(10)4-3-5-8(9)12-2/h3-5H,1-2H3
• InChIKey: POHCKHGBDOTACV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-6-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-6-methoxyphenyl)ethanone
• Synonyms: 2'-Fluoro-6'-methoxyacetophenone; 1-(2-fluoro-6-methoxyphenyl)ethan-1-one; 2'-Fluoro-6'-methoxyacetophenone; 2'-氟-6'-甲氧基苯乙酮

Database IDs

• CAS Number: 120484-50-6
• MDL Number: MFCD00671762
• PubChem SID: 162084068
• PubChem CID: 2737355

CALCULATED PROPERTIES

• Acid pKa: 14.840141
• 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: 16.282963 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5080
• Hydrophobicity(logP): 1.536

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%; 98%