1-(4-fluoro-3,5-dimethylphenyl)ethan-1-one

• ChemBase ID: 278392
• Molecular Formular: C10H11FO
• Molecular Mass: 166.1921432
• Monoisotopic Mass: 166.07939319
• SMILES: c1(cc(c(c(c1)C)F)C)C(=O)C
• Canonical SMILES: CC(=O)c1cc(C)c(c(c1)C)F
• InChI: InChI=1S/C10H11FO/c1-6-4-9(8(3)12)5-7(2)10(6)11/h4-5H,1-3H3
• InChIKey: LQRLTWRRCXFFCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluoro-3,5-dimethylphenyl)ethan-1-one
• IUPAC Traditional name: 1-(4-fluoro-3,5-dimethylphenyl)ethanone
• Synonyms: 1-(4-fluoro-3,5-dimethylphenyl)ethan-1-one; 4'-Fluoro-3',5'-dimethylacetophenone; 4'-氟-3',5'-二甲基苯乙酮

Database IDs

• MDL Number: MFCD06660269
• PubChem SID: 164334302
• PubChem CID: 17750714

CALCULATED PROPERTIES

• Acid pKa: 16.212158
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.700438
• LogD (pH = 7.4): 2.700438
• Log P: 2.700438
• Molar Refractivity: 46.7596 cm^3
• Polarizability: 17.253065 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.798

Safety Information

• 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%