2-methylnaphthalen-1-ol

• ChemBase ID: 69637
• Molecular Formular: C11H10O
• Molecular Mass: 158.1965
• Monoisotopic Mass: 158.07316494
• SMILES: c1(c(ccc2ccccc12)C)O
• Canonical SMILES: Cc1ccc2c(c1O)cccc2
• InChI: InChI=1S/C11H10O/c1-8-6-7-9-4-2-3-5-10(9)11(8)12/h2-7,12H,1H3
• InChIKey: SRJCJJKWVSSELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylnaphthalen-1-ol
• IUPAC Traditional name: 2-methylnaphthalen-1-ol
• Synonyms: 2-Methyl-1-naphthol; 2-Methyl-1-naphthol; 2-甲基-1-萘酚

Database IDs

• CAS Number: 7469-77-4
• EC Number: 231-265-2
• MDL Number: MFCD00003964
• PubChem SID: 24850008; 162035363
• PubChem CID: 24055

CALCULATED PROPERTIES

• Acid pKa: 9.964863
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1725638
• LogD (pH = 7.4): 3.1714044
• Log P: 3.1725786
• Molar Refractivity: 49.5303 cm^3
• Polarizability: 20.31086 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64-66 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38-41
• Safety Statements: 26-39
• TSCA Listed: false
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: 95+%; 98%
• Linear Formula: CH3C10H6OH

DETAILS

Sigma Aldrich - 162841

Packaging
1 g in glass bottle