7-methoxynaphthalen-1-ol

• ChemBase ID: 70160
• Molecular Formular: C11H10O2
• Molecular Mass: 174.1959
• Monoisotopic Mass: 174.06807956
• SMILES: c1(cccc2ccc(cc12)OC)O
• Canonical SMILES: COc1ccc2c(c1)c(O)ccc2
• InChI: InChI=1S/C11H10O2/c1-13-9-6-5-8-3-2-4-11(12)10(8)7-9/h2-7,12H,1H3
• InChIKey: KUKJAAZDXZNNPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxynaphthalen-1-ol
• IUPAC Traditional name: 7-methoxynaphthalen-1-ol
• Synonyms: 7-Methoxynaphthalen-1-ol; 7-methoxy-1-naphthol; 1-Hydroxy-7-methoxynaphthalene; 7-Methoxy-1-naphthol; 7-Methoxy-1-naphthalenol

Database IDs

• CAS Number: 67247-13-6
• MDL Number: MFCD01314215
• PubChem SID: 162035884
• PubChem CID: 599942

CALCULATED PROPERTIES

• Acid pKa: 9.50527
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5014434
• LogD (pH = 7.4): 2.4981124
• Log P: 2.501486
• Molar Refractivity: 50.9523 cm^3
• Polarizability: 20.997383 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Pale Yellow Solid

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - M264710

7-Methoxy-1-naphthalenol is used in the synthesis of Agomelatine (A430000).