(3-methoxynaphthalen-2-yl)methanol

• ChemBase ID: 146553
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: COc1cc2ccccc2cc1CO
• Canonical SMILES: COc1cc2ccccc2cc1CO
• InChI: InChI=1S/C12H12O2/c1-14-12-7-10-5-3-2-4-9(10)6-11(12)8-13/h2-7,13H,8H2,1H3
• InChIKey: QUFXVYRFRKHGBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-methoxynaphthalen-2-yl)methanol
• IUPAC Traditional name: (3-methoxynaphthalen-2-yl)methanol
• Synonyms: 3-Methoxy-2-naphthalenemethanol; 3-甲氧基-2-萘甲醇

Database IDs

• CAS Number: 39110-92-4
• MDL Number: MFCD03093901
• PubChem SID: 24877593; 162240747
• PubChem CID: 254810

CALCULATED PROPERTIES

• Acid pKa: 14.64371
• 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: 22.851646 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70-74 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC10H6CH2OH

DETAILS

Sigma Aldrich - 528528

Packaging
5 g in glass bottle