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

• ChemBase ID: 149290
• Molecular Formular: C12H12O
• Molecular Mass: 172.22308
• Monoisotopic Mass: 172.088815
• SMILES: C[C@H](c1ccc2ccccc2c1)O
• Canonical SMILES: C[C@H](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/t9-/m1/s1
• InChIKey: AXRKCRWZRKETCK-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-(naphthalen-2-yl)ethan-1-ol
• IUPAC Traditional name: (1R)-1-(naphthalen-2-yl)ethanol
• Synonyms: (R)-(+)-α-Methyl-2-naphthalenemethanol; (R)-(+)-1-(2-Naphthyl)ethanol; (R)-(+)-α-甲基-2-萘甲醇; (R)-(+)-1-(2-萘基)乙醇

Database IDs

• CAS Number: 52193-85-8
• MDL Number: MFCD00075344
• Beilstein Number: 3195952
• PubChem SID: 24886112; 24861381; 162243458
• PubChem CID: 6976569

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: 68-70 °C(lit.); 70-71 °C
• Optical Rotation: [α]20/D +38±0.5°, c = 1% in methanol; [α]20/D +38°, c = 5 in ethanol

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 ... UGT2B17(7367), UGT2B7(7364)

Product Information

• Purity: ≥99.0% (sum of enantiomers, HPLC); 98%
• Grade: puriss.
• Optical Purity: enantiomeric ratio: ≥98.5:1.5 (HPLC)
• Linear Formula: C10H7CH(CH3)OH

DETAILS

Sigma Aldrich - 346217

Packaging
1 g in glass bottle