(1S)-1-(naphthalen-2-yl)ethane-1,2-diol

• ChemBase ID: 146245
• Molecular Formular: C12H12O2
• Molecular Mass: 188.22248
• Monoisotopic Mass: 188.08372962
• SMILES: c1ccc2cc(ccc2c1)[C@@H](CO)O
• Canonical SMILES: OC[C@H](c1ccc2c(c1)cccc2)O
• InChI: InChI=1S/C12H12O2/c13-8-12(14)11-6-5-9-3-1-2-4-10(9)7-11/h1-7,12-14H,8H2/t12-/m1/s1
• InChIKey: QFNOPZNUHSDHKZ-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-1-(naphthalen-2-yl)ethane-1,2-diol
• IUPAC Traditional name: (1S)-1-(naphthalen-2-yl)ethane-1,2-diol
• Synonyms: (S)-(+)-1-(2-Naphthyl)-1,2-ethanediol; (S)-(+)-1-(2-萘基)-1,2-乙二醇

Database IDs

• CAS Number: 43210-74-8
• PubChem SID: 162240444; 24871852
• PubChem CID: 11805486

CALCULATED PROPERTIES

• Acid pKa: 13.613709
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5650378
• LogD (pH = 7.4): 1.5650376
• Log P: 1.5650378
• Molar Refractivity: 55.2866 cm^3
• Polarizability: 22.792173 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 131-135 °C(lit.)
• Optical Rotation: [α]23/D +34°, c = 1 in ethanol

Safety Information

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

Product Information

• Purity: 98%
• Linear Formula: C10H7CH(OH)CH2OH

DETAILS

Sigma Aldrich - 482870

Packaging
500 mg in glass bottle