1-(naphthalen-2-yl)ethan-1-ol

• ChemBase ID: 111815
• Molecular Formular: C12H12O
• Molecular Mass: 172.22308
• Monoisotopic Mass: 172.088815
• SMILES: CC(O)c1ccc2ccccc2c1
• Canonical SMILES: CC(c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C12H12O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9,13H,1H3
• InChIKey: AXRKCRWZRKETCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(naphthalen-2-yl)ethan-1-ol
• IUPAC Traditional name: 1-(naphthalen-2-yl)ethanol
• Synonyms: β-NAPHTHYL METHYL CARBINOL; α-Methyl-2-naphthalenemethanol; (±)-α-Methyl-2-naphthalenemethanol; (±)-1-(2-Naphthyl)ethanol; 1-(naphthalen-2-yl)ethan-1-ol; 2-萘乙醇; (±)-α-甲基-2-萘甲醇; (±)-1-(2-萘基)乙醇

Database IDs

• CAS Number: 7228-47-9
• EC Number: 230-630-3
• MDL Number: MFCD00004111
• Beilstein Number: 1907449
• PubChem SID: 24851575; 24886113; 162097105
• PubChem CID: 98243

CALCULATED PROPERTIES

• Acid pKa: 14.759105
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6119478
• LogD (pH = 7.4): 2.6119478
• Log P: 2.6119478
• Molar Refractivity: 53.7429 cm^3
• Polarizability: 22.247772 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71-73 °C; 73-78 °C(lit.); 74 - 76°C
• Hydrophobicity(logP): 2.587

Safety Information

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

Product Information

• Purity: ≥99.0% (HPLC); 95%; 98%
• Grade: puriss.
• Linear Formula: C10H7CH(CH3)OH
• Empirical Formula (Hill Notation): C12H12O

DETAILS

MP Biomedicals - 05221154

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 192996

Packaging
5 g in poly bottle