(1R,2S)-1,2-diphenylethane-1,2-diol

• ChemBase ID: 149936
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: c1ccc(cc1)[C@H]([C@H](c1ccccc1)O)O
• Canonical SMILES: O[C@H]([C@@H](c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C14H14O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13-16H/t13-,14+
• InChIKey: IHPDTPWNFBQHEB-OKILXGFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1,2-diphenylethane-1,2-diol
• IUPAC Traditional name: meso-hydrobenzoin
• Synonyms: meso-1,2-Diphenyl-1,2-ethanediol; meso-Hydrobenzoin; Meso-hydrobenzoin; 内消旋-1,2-二苯基-1,2-乙二醇; 内消旋-间氢化苯偶姻; 内消旋-氢化苯偶姻

Database IDs

• CAS Number: 579-43-1
• EC Number: 207-758-3
• MDL Number: MFCD00064253
• Beilstein Number: 2050814
• Merck Index: 144777
• PubChem SID: 24857719; 162244098
• PubChem CID: 853018

CALCULATED PROPERTIES

• Acid pKa: 13.081237
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.3598013
• LogD (pH = 7.4): 2.3598003
• Log P: 2.3598013
• Molar Refractivity: 63.1192 cm^3
• Polarizability: 24.848513 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134-136°C; 137-139 °C(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 99%
• Linear Formula: C6H5CH(OH)CH(OH)C6H5

DETAILS

Sigma Aldrich - 294535

Packaging
5, 25 g in glass bottle