1-(4-fluorophenyl)-3-methylbutan-2-one

• ChemBase ID: 283966
• Molecular Formular: C11H13FO
• Molecular Mass: 180.2187232
• Monoisotopic Mass: 180.09504326
• SMILES: C(=O)(Cc1ccc(F)cc1)C(C)C
• Canonical SMILES: CC(C(=O)Cc1ccc(cc1)F)C
• InChI: InChI=1S/C11H13FO/c1-8(2)11(13)7-9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3
• InChIKey: JPHJGAJIOXBGCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-methylbutan-2-one
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-methylbutan-2-one
• Synonyms: 1-(4-fluorophenyl)-3-methylbutan-2-one

Database IDs

• MDL Number: MFCD11934894
• PubChem SID: 180669497
• PubChem CID: 21016052

CALCULATED PROPERTIES

• Acid pKa: 15.270935
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3268437
• LogD (pH = 7.4): 3.3268437
• Log P: 3.3268437
• Molar Refractivity: 50.3345 cm^3
• Polarizability: 19.256977 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.411

Product Information

• Purity: 95%