(2-methoxynaphthalen-1-yl)methanol

• ChemBase ID: 77957
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: O(c1c(c2c(cc1)cccc2)CO)C
• Canonical SMILES: OCc1c(OC)ccc2c1cccc2
• InChI: InChI=1S/C12H12O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-7,13H,8H2,1H3
• InChIKey: VBHARLNUEDIKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxynaphthalen-1-yl)methanol
• IUPAC Traditional name: (2-methoxynaphthalen-1-yl)methanol
• Synonyms: (2-Methoxynaphth-1-yl)methanol; 1-(Hydroxymethyl)-2-methoxynaphthalene

Database IDs

• CAS Number: 40696-22-8
• PubChem SID: 162042797
• PubChem CID: 2733640

CALCULATED PROPERTIES

• Acid pKa: 14.859181
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0377016
• LogD (pH = 7.4): 2.0377016
• Log P: 2.0377016
• Molar Refractivity: 55.7873 cm^3
• Polarizability: 22.852715 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100-104°C

Safety Information

• Storage Warning: Irritant