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

• ChemBase ID: 148109
• Molecular Formular: C12H12O
• Molecular Mass: 172.22308
• Monoisotopic Mass: 172.088815
• SMILES: c1ccc2cc(ccc2c1)CCO
• Canonical SMILES: OCCc1ccc2c(c1)cccc2
• InChI: InChI=1S/C12H12O/c13-8-7-10-5-6-11-3-1-2-4-12(11)9-10/h1-6,9,13H,7-8H2
• InChIKey: VCZANYLMPFRUHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(naphthalen-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-(naphthalen-2-yl)ethanol
• Synonyms: 2-Naphthaleneethanol; naphthalen-2-ethanol; 2-(naphthalen-2-yl)ethan-1-ol; 2-萘乙醇

Database IDs

• CAS Number: 1485-07-0
• EC Number: 216-061-3
• MDL Number: MFCD00004128
• PubChem SID: 162242286; 24851297
• PubChem CID: 73877

CALCULATED PROPERTIES

• Acid pKa: 15.869551
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.484034
• LogD (pH = 7.4): 2.484034
• Log P: 2.484034
• Molar Refractivity: 54.0791 cm^3
• Polarizability: 22.16779 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Boiling Point: 180-184 °C/15 mmHg(lit.)
• Hydrophobicity(logP): 2.507

Safety Information

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

Pharmacology Properties

• Gene Information: human ... BAD(572)

Product Information

• Purity: 95%; 97%; 98%
• Linear Formula: C10H7CH2CH2OH

DETAILS

Sigma Aldrich - 188107

Packaging
5 g in glass bottle