1-(2-fluoro-5-methylphenyl)ethan-1-one

• ChemBase ID: 6722
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: c1c(ccc(c1C(=O)C)F)C
• Canonical SMILES: Cc1ccc(c(c1)C(=O)C)F
• InChI: InChI=1S/C9H9FO/c1-6-3-4-9(10)8(5-6)7(2)11/h3-5H,1-2H3
• InChIKey: DNDPUIGGUBKRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-fluoro-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(2-fluoro-5-methylphenyl)ethanone
• Synonyms: 2'-Fluoro-5'-methylacetophenone; 2'-Fluoro-5'-methylacetophenone; 2'-Fluoro-5'-methylacetophenone 97%; 1-(2-fluoro-5-methylphenyl)ethan-1-one; 2'-氟-5'-甲基苯乙酮

Database IDs

• CAS Number: 446-07-1
• EC Number: None
• MDL Number: MFCD00236680
• PubChem SID: 160970029
• PubChem CID: 2737370

CALCULATED PROPERTIES

• Acid pKa: 15.3094635
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1870167
• LogD (pH = 7.4): 2.1870167
• Log P: 2.1870167
• Molar Refractivity: 41.7184 cm^3
• Polarizability: 15.491995 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 75-79°C; 75-79°C/0.7mm
• Refractive Index: 1.5090
• Hydrophobicity(logP): 1.849

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 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%