2,3-diphenylbutane-2,3-diol

• ChemBase ID: 152711
• Molecular Formular: C16H18O2
• Molecular Mass: 242.31292
• Monoisotopic Mass: 242.13067982
• SMILES: CC(c1ccccc1)(C(C)(c1ccccc1)O)O
• Canonical SMILES: CC(C(c1ccccc1)(O)C)(c1ccccc1)O
• InChI: InChI=1S/C16H18O2/c1-15(17,13-9-5-3-6-10-13)16(2,18)14-11-7-4-8-12-14/h3-12,17-18H,1-2H3
• InChIKey: URPRLFISKOCZHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-diphenylbutane-2,3-diol
• IUPAC Traditional name: 2,3-diphenylbutane-2,3-diol
• Synonyms: 2,3-Diphenyl-2,3-butanediol; 2,3-二苯基-2,3-丁二醇

Database IDs

• CAS Number: 1636-34-6
• EC Number: 216-665-7
• MDL Number: MFCD00004452
• Beilstein Number: 1878154
• PubChem SID: 24866806; 162246854
• PubChem CID: 97886

CALCULATED PROPERTIES

• Acid pKa: 12.81358
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9209547
• LogD (pH = 7.4): 2.920953
• Log P: 2.9209547
• Molar Refractivity: 72.3956 cm^3
• Polarizability: 28.539015 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 93-96 °C

Safety Information

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

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Linear Formula: C6H5C(CH3)(OH)C(OH)(CH3)C6H5

DETAILS

Sigma Aldrich - 42830

Packaging
10 g in glass bottle