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

• ChemBase ID: 111824
• Molecular Formular: C12H12O
• Molecular Mass: 172.22308
• Monoisotopic Mass: 172.088815
• SMILES: CC(O)c1cccc2c1cccc2
• Canonical SMILES: CC(c1cccc2c1cccc2)O
• InChI: InChI=1S/C12H12O/c1-9(13)11-8-4-6-10-5-2-3-7-12(10)11/h2-9,13H,1H3
• InChIKey: CDRQOYRPWJULJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1517-72-2; 773-99-9; 42177-25-3
• EC Number: 216-172-7
• MDL Number: MFCD00016806
• Beilstein Number: 1865349
• PubChem SID: 162097106; 24886111
• PubChem CID: 98030

CALCULATED PROPERTIES

• Acid pKa: 14.899234
• 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: 22.248968 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63-65 °C

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% (GC); 97%
• Empirical Formula (Hill Notation): C12H12O

DETAILS

MP Biomedicals - 05221192

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 70694

Packaging
10 g in glass bottle