1-[4-(3-fluoropropoxy)phenyl]ethan-1-one

• ChemBase ID: 40829
• Molecular Formular: C11H13FO2
• Molecular Mass: 196.2181232
• Monoisotopic Mass: 196.08995788
• SMILES: C(=O)(c1ccc(cc1)OCCCF)C
• Canonical SMILES: FCCCOc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H13FO2/c1-9(13)10-3-5-11(6-4-10)14-8-2-7-12/h3-6H,2,7-8H2,1H3
• InChIKey: MXMOMEDHZLHMBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3-fluoropropoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(3-fluoropropoxy)phenyl]ethanone
• Synonyms: 1-[4-(3-Fluoropropoxy)phenyl]ethan-1-one; 1-[4-(3-Fluoropropoxy)phenyl]-1-ethanone

Database IDs

• MDL Number: MFCD03001251
• PubChem SID: 162045592
• PubChem CID: 2783015

CALCULATED PROPERTIES

• Acid pKa: 16.275928
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6341716
• LogD (pH = 7.4): 1.6341716
• Log P: 1.6341716
• Molar Refractivity: 52.3896 cm^3
• Polarizability: 19.966196 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%