1-(4-methoxynaphthalen-1-yl)ethan-1-one

• ChemBase ID: 242136
• Molecular Formular: C13H12O2
• Molecular Mass: 200.23318
• Monoisotopic Mass: 200.08372962
• SMILES: c1(c2c(c(cc1)OC)cccc2)C(=O)C
• Canonical SMILES: COc1ccc(c2c1cccc2)C(=O)C
• InChI: InChI=1S/C13H12O2/c1-9(14)10-7-8-13(15-2)12-6-4-3-5-11(10)12/h3-8H,1-2H3
• InChIKey: RSBOFKOICCVYNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methoxynaphthalen-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methoxynaphthalen-1-yl)ethanone
• Synonyms: 1-(4-methoxy-1-naphthyl)ethanone

Database IDs

• CAS Number: 24764-66-7
• MDL Number: MFCD00156696
• PubChem SID: 164298046
• PubChem CID: 249921

CALCULATED PROPERTIES

• Acid pKa: 16.077835
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3626988
• LogD (pH = 7.4): 2.3626988
• Log P: 2.3626988
• Molar Refractivity: 59.3742 cm^3
• Polarizability: 24.138912 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 66°C
• Hydrophobicity(logP): 2.975

Product Information

• Purity: 95%