2-(benzyloxy)naphthalene-1-carbaldehyde

• ChemBase ID: 41333
• Molecular Formular: C18H14O2
• Molecular Mass: 262.30256
• Monoisotopic Mass: 262.09937969
• SMILES: c1(c2c(ccc1OCc1ccccc1)cccc2)C=O
• Canonical SMILES: O=Cc1c(OCc2ccccc2)ccc2c1cccc2
• InChI: InChI=1S/C18H14O2/c19-12-17-16-9-5-4-8-15(16)10-11-18(17)20-13-14-6-2-1-3-7-14/h1-12H,13H2
• InChIKey: VEMDBXGFPCYWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)naphthalene-1-carbaldehyde
• IUPAC Traditional name: 2-(benzyloxy)naphthalene-1-carbaldehyde
• Synonyms: 2-(Benzyloxy)-1-naphthaldehyde

Database IDs

• CAS Number: 52805-48-8
• MDL Number: MFCD00202669
• PubChem SID: 162046096
• PubChem CID: 735460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.242027
• LogD (pH = 7.4): 4.242027
• Log P: 4.242027
• Molar Refractivity: 80.168 cm^3
• Polarizability: 31.928535 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123 °C; 121-123°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%