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

• ChemBase ID: 146567
• Molecular Formular: C22H18O2
• Molecular Mass: 314.37712
• Monoisotopic Mass: 314.13067982
• SMILES: c1ccc2c(c1)cccc2[C@@H]([C@H](c1cccc2c1cccc2)O)O
• Canonical SMILES: O[C@@H](c1cccc2c1cccc2)[C@H](c1cccc2c1cccc2)O
• InChI: InChI=1S/C22H18O2/c23-21(19-13-5-9-15-7-1-3-11-17(15)19)22(24)20-14-6-10-16-8-2-4-12-18(16)20/h1-14,21-24H/t21-,22-/m0/s1
• InChIKey: MNRCSHSTIWDUPJ-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-1,2-bis(naphthalen-1-yl)ethane-1,2-diol
• IUPAC Traditional name: (1S,2S)-1,2-bis(naphthalen-1-yl)ethane-1,2-diol
• Synonyms: (S,S)-(-)-1,2-Di(1-naphthyl)-1,2-ethanediol; (S,S)-(-)-1,2-二(1-萘基)-1,2-乙二醇

Database IDs

• CAS Number: 229184-99-0
• MDL Number: MFCD01863520
• PubChem SID: 162240761; 24871848
• PubChem CID: 10470897

CALCULATED PROPERTIES

• Acid pKa: 13.136167
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3387547
• LogD (pH = 7.4): 4.338754
• Log P: 4.3387547
• Molar Refractivity: 96.0196 cm^3
• Polarizability: 40.05355 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149-151 °C(lit.)
• Optical Rotation: [α]23/D -25°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: [C10H7CH(OH)-]2

DETAILS

Sigma Aldrich - 482846

Packaging
250 mg in glass bottle