4-(3-fluorophenyl)butan-2-one

• ChemBase ID: 52446
• Molecular Formular: C10H11FO
• Molecular Mass: 166.1921432
• Monoisotopic Mass: 166.07939319
• SMILES: CC(=O)CCc1cc(ccc1)F
• Canonical SMILES: CC(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C10H11FO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-4,7H,5-6H2,1H3
• InChIKey: IZNPPMHOPRAECP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluorophenyl)butan-2-one
• IUPAC Traditional name: 4-(3-fluorophenyl)butan-2-one
• Synonyms: 4-(3-Fluorophenyl)-2-butanone; 4-(3-fluorophenyl)butan-2-one

Database IDs

• CAS Number: 3506-77-2
• MDL Number: MFCD11553463
• PubChem SID: 162057209
• PubChem CID: 254809

CALCULATED PROPERTIES

• Acid pKa: 19.516518
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5278902
• LogD (pH = 7.4): 2.5278902
• Log P: 2.5278902
• Molar Refractivity: 45.7341 cm^3
• Polarizability: 17.420206 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.032

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%