1,2-diphenylethane-1,2-diol

• ChemBase ID: 87209
• Molecular Formular: C14H14O2
• Molecular Mass: 214.25976
• Monoisotopic Mass: 214.09937969
• SMILES: OC(c1ccccc1)C(c1ccccc1)O
• Canonical SMILES: OC(C(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
• InChIKey: IHPDTPWNFBQHEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-diphenylethane-1,2-diol
• IUPAC Traditional name: hydrobenzoin
• Synonyms: (±)-Hydrobenzoin; (±)-1,2-Diphenyl-1,2-ethanediol; (±)-Hydrobenzoin; 1,2-Diphenyl-1,2-ethanediol; Hydrobenzoin; 1,2-DIPHENYL-1,2-ETHANEDIOL; (±)-1,2-二苯基乙二醇; 1,2-二苯基-1,2-乙二醇; 氢化安息香

Database IDs

• CAS Number: 655-48-1; 492-70-6
• EC Number: 207-758-3
• MDL Number: MFCD00136059; MFCD00004499
• Beilstein Number: 3201650
• Merck Index: 144777
• PubChem SID: 162074325
• PubChem CID: 95447

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: 118-123°C

Safety Information

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

Product Information

• Purity: 97%
• Linear Formula: C6H5CH(OH)CH(OH)C6H5

DETAILS

MP Biomedicals - 05206334

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 301426

Packaging
250 mg in glass bottle