(1-methoxynaphthalen-2-yl)methanol

• ChemBase ID: 150396
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: COc1c(ccc2c1cccc2)CO
• Canonical SMILES: COc1c(CO)ccc2c1cccc2
• InChI: InChI=1S/C12H12O2/c1-14-12-10(8-13)7-6-9-4-2-3-5-11(9)12/h2-7,13H,8H2,1H3
• InChIKey: UZGZPQGJNHDHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-methoxynaphthalen-2-yl)methanol
• IUPAC Traditional name: (1-methoxynaphthalen-2-yl)methanol
• Synonyms: 1-Methoxy-2-naphthalenemethanol; 1-甲氧基-2-萘甲醇

Database IDs

• CAS Number: 76635-76-2
• MDL Number: MFCD03093904
• PubChem SID: 162244557; 24877648
• PubChem CID: 4559151

CALCULATED PROPERTIES

• Acid pKa: 14.651305
• 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: 22.855589 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67-70 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: CH3OC10H6CH2OH

DETAILS

Sigma Aldrich - 529117

Packaging
1 g in glass bottle