1-[1-(difluoromethoxy)naphthalen-2-yl]ethan-1-one

• ChemBase ID: 228993
• Molecular Formular: C13H10F2O2
• Molecular Mass: 236.2141064
• Monoisotopic Mass: 236.064886
• SMILES: c1(c(ccc2c1cccc2)C(=O)C)OC(F)F
• Canonical SMILES: FC(Oc1c(ccc2c1cccc2)C(=O)C)F
• InChI: InChI=1S/C13H10F2O2/c1-8(16)10-7-6-9-4-2-3-5-11(9)12(10)17-13(14)15/h2-7,13H,1H3
• InChIKey: NAASLUQRKYFRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(difluoromethoxy)naphthalen-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[1-(difluoromethoxy)naphthalen-2-yl]ethanone
• Synonyms: 1-(1-Difluoromethoxy-naphthalen-2-yl)-ethanone

Database IDs

• MDL Number: MFCD02724806
• PubChem SID: 164284903
• PubChem CID: 2360828

CALCULATED PROPERTIES

• Acid pKa: 15.459651
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.289457
• LogD (pH = 7.4): 3.289457
• Log P: 3.289457
• Molar Refractivity: 59.3831 cm^3
• Polarizability: 23.482718 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.421

Product Information

• Purity: 95%