cyclobutyl(4-fluorophenyl)methanone

• ChemBase ID: 296470
• Molecular Formular: C11H11FO
• Molecular Mass: 178.2028432
• Monoisotopic Mass: 178.07939319
• SMILES: C(=O)(c1ccc(cc1)F)C1CCC1
• Canonical SMILES: O=C(c1ccc(cc1)F)C1CCC1
• InChI: InChI=1S/C11H11FO/c12-10-6-4-9(5-7-10)11(13)8-2-1-3-8/h4-8H,1-3H2
• InChIKey: KMWTUCKAZFNWNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclobutyl(4-fluorophenyl)methanone
• IUPAC Traditional name: cyclobutyl(4-fluorophenyl)methanone
• Synonyms: 4-Fluorobenzoylcyclobutane; Cyclobutyl 4-fluorophenyl ketone; 环丁基4-氟苯基酮

Database IDs

• CAS Number: 31431-13-7
• EC Number: 250-628-6
• MDL Number: MFCD00019264
• PubChem SID: 180682001
• PubChem CID: 97471

CALCULATED PROPERTIES

• Acid pKa: 18.159237
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8979602
• LogD (pH = 7.4): 2.8979602
• Log P: 2.8979602
• Molar Refractivity: 48.6774 cm^3
• Polarizability: 18.515474 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 125-127°C/8mm
• Flash Point: 104°C(219°F)
• Refractive Index: 1.5275

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%