1-(4-fluorophenyl)-2-methylpropan-1-one

• ChemBase ID: 11939
• Molecular Formular: C10H11FO
• Molecular Mass: 166.1921432
• Monoisotopic Mass: 166.07939319
• SMILES: C(=O)(C(C)C)c1ccc(cc1)F
• Canonical SMILES: CC(C(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C10H11FO/c1-7(2)10(12)8-3-5-9(11)6-4-8/h3-7H,1-2H3
• InChIKey: MHUVRVXSYXJUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-methylpropan-1-one
• Synonyms: 1-(4-Fluorophenyl)-2-methylpropan-1-one; 1-(4-Fluorophenyl)-2-methyl-1-propanone; 4'-Fluoroisobutyrophenone; 4'-氟苯基异丁酮

Database IDs

• CAS Number: 26393-91-9
• MDL Number: MFCD04038305
• PubChem SID: 160975246
• PubChem CID: 2782829

CALCULATED PROPERTIES

• Acid pKa: 17.26189
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9171174
• LogD (pH = 7.4): 2.9171174
• Log P: 2.9171174
• Molar Refractivity: 45.8786 cm^3
• Polarizability: 17.400213 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-97°C/0.7mm
• Refractive Index: 1.4980

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: 97%