1-(benzyloxy)naphthalene

• ChemBase ID: 161829
• Molecular Formular: C17H14O
• Molecular Mass: 234.29246
• Monoisotopic Mass: 234.10446507
• SMILES: c1ccc2c(c1OCc1ccccc1)cccc2
• Canonical SMILES: c1ccc(cc1)COc1cccc2c1cccc2
• InChI: InChI=1S/C17H14O/c1-2-7-14(8-3-1)13-18-17-12-6-10-15-9-4-5-11-16(15)17/h1-12H,13H2
• InChIKey: JWSWULLEVAMIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)naphthalene
• IUPAC Traditional name: 1-(benzyloxy)naphthalene
• Synonyms: 1-(Phenylmethoxy)naphthalene; 1-Naphthyl Benzyl Ether; Benzyl 1-Naphthyl Ether; Benzyl α-Naphthyl Ether; NSC 4044; α-Naphthyl Benzyl Ether; 1-(Benzyloxy)naphthalene

Database IDs

• CAS Number: 607-58-9
• PubChem SID: 162255964
• PubChem CID: 136404

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5295243
• LogD (pH = 7.4): 4.5295243
• Log P: 4.5295243
• Molar Refractivity: 73.584 cm^3
• Polarizability: 30.116547 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - B286950

A naphthyl ether used in studies for the improvement of coal direct liquefaction by steam pretreatment.

REFERENCES

• Ivanenko, O. et al.: Energy Fuels, 11, 206 (1997)
• Bell, A.T. et al.: Pre. Am. Chem. Soc. Div. Petrol. Chem., 28, 882 (1997)