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

• ChemBase ID: 151475
• 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-/m0/s1
• InChIKey: AXRKCRWZRKETCK-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27544-18-9
• MDL Number: MFCD00064188
• Beilstein Number: 2042396
• PubChem SID: 24859218; 162245628
• PubChem CID: 6976568

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: 70-71 °C; 70-71 °C(lit.)
• Optical Rotation: [α]20/D -40±0.5°, c = 1% in methanol; [α]20/D -40°, 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: ≥99.5:0.5 (HPLC)
• Linear Formula: C10H7CH(CH3)OH
• Empirical Formula (Hill Notation): C12H12O

DETAILS

Sigma Aldrich - 323144

Packaging
1 g in glass bottle