1-(3-fluoro-5-methylphenyl)ethan-1-one

• ChemBase ID: 296171
• Molecular Formular: C9H9FO
• Molecular Mass: 152.1655632
• Monoisotopic Mass: 152.06374313
• SMILES: Cc1cc(cc(c1)F)C(=O)C
• Canonical SMILES: Cc1cc(F)cc(c1)C(=O)C
• InChI: InChI=1S/C9H9FO/c1-6-3-8(7(2)11)5-9(10)4-6/h3-5H,1-2H3
• InChIKey: KFJMZDKKROJRHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluoro-5-methylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(3-fluoro-5-methylphenyl)ethanone
• Synonyms: 3'-Fluoro-5'-methylacetophenone; 3'-氟-5'-甲基苯乙酮

Database IDs

• CAS Number: 886497-73-0
• MDL Number: MFCD04115883
• PubChem SID: 180681702
• PubChem CID: 3803613

CALCULATED PROPERTIES

• Acid pKa: 15.887666
• 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: 15.490914 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5090

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• 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: 97%