1-[4-(naphthalen-1-ylmethoxy)phenyl]ethan-1-one

• ChemBase ID: 44237
• Molecular Formular: C19H16O2
• Molecular Mass: 276.32914
• Monoisotopic Mass: 276.11502975
• SMILES: c12c(COc3ccc(C(=O)C)cc3)cccc1cccc2
• Canonical SMILES: CC(=O)c1ccc(cc1)OCc1cccc2c1cccc2
• InChI: InChI=1S/C19H16O2/c1-14(20)15-9-11-18(12-10-15)21-13-17-7-4-6-16-5-2-3-8-19(16)17/h2-12H,13H2,1H3
• InChIKey: XHGPJYNGYBQSNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(naphthalen-1-ylmethoxy)phenyl]ethan-1-one
• IUPAC Traditional name: 1-[4-(naphthalen-1-ylmethoxy)phenyl]ethanone
• Synonyms: 1-[4-(1-Naphthylmethoxy)phenyl]-1-ethanone; 4'-(Naphth-1-ylmethoxy)acetophenone

Database IDs

• MDL Number: MFCD07021293
• PubChem SID: 162049000
• PubChem CID: 5200297

CALCULATED PROPERTIES

• Acid pKa: 16.270987
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.087172
• LogD (pH = 7.4): 4.087172
• Log P: 4.087172
• Molar Refractivity: 83.9868 cm^3
• Polarizability: 33.767952 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152 °C; 150-152°C

Safety Information

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

Product Information

• Purity: >95%