(1R)-2-hydroxy-1,2,2-triphenylethyl acetate

• ChemBase ID: 145380
• Molecular Formular: C22H20O3
• Molecular Mass: 332.3924
• Monoisotopic Mass: 332.1412445
• SMILES: CC(=O)O[C@H](c1ccccc1)C(c1ccccc1)(c1ccccc1)O
• Canonical SMILES: CC(=O)O[C@@H](C(c1ccccc1)(c1ccccc1)O)c1ccccc1
• InChI: InChI=1S/C22H20O3/c1-17(23)25-21(18-11-5-2-6-12-18)22(24,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21,24H,1H3/t21-/m1/s1
• InChIKey: GXLZCXZLVDUDHP-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-2-hydroxy-1,2,2-triphenylethyl acetate
• IUPAC Traditional name: (1R)-2-hydroxy-1,2,2-triphenylethyl acetate
• Synonyms: (R)-(+)-1,1,2-Triphenyl-1,2-ethanediol 2-acetate; (R)-(+)-2-Hydroxy-1,2,2-triphenylethyl acetate; (R)-(+)-1,1,2-三苯基-1,2-乙二醇 2-乙酸酯

Database IDs

• CAS Number: 95061-47-5
• MDL Number: MFCD00066242
• PubChem SID: 24863448; 162239586
• PubChem CID: 853179

CALCULATED PROPERTIES

• Acid pKa: 12.365659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3104486
• LogD (pH = 7.4): 4.3104444
• Log P: 4.310449
• Molar Refractivity: 96.9739 cm^3
• Polarizability: 38.271957 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 237-240 °C(lit.)
• Optical Rotation: [α]20/D +212°, c = 1 in pyridine

Safety Information

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

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3CO2CH(C6H5)C(C6H5)2OH

DETAILS

Sigma Aldrich - 376507

Packaging
5 g in glass bottle