(2S)-2,3-bis(benzyloxy)propan-1-ol

• ChemBase ID: 151001
• Molecular Formular: C17H20O3
• Molecular Mass: 272.3389
• Monoisotopic Mass: 272.1412445
• SMILES: c1ccc(cc1)COC[C@H](CO)OCc1ccccc1
• Canonical SMILES: OC[C@H](OCc1ccccc1)COCc1ccccc1
• InChI: InChI=1S/C17H20O3/c18-11-17(20-13-16-9-5-2-6-10-16)14-19-12-15-7-3-1-4-8-15/h1-10,17-18H,11-14H2/t17-/m0/s1
• InChIKey: FBDGHDWQYGJZQU-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,3-bis(benzyloxy)propan-1-ol
• IUPAC Traditional name: (2S)-2,3-bis(benzyloxy)propan-1-ol
• Synonyms: (S)-(-)-2,3-Dibenzyloxy-1-propanol; (S)-(-)-2,3-二苄氧基-1-丙醇

Database IDs

• CAS Number: 20196-71-8
• MDL Number: MFCD02683556
• PubChem SID: 162245160; 24874538
• PubChem CID: 10891006

CALCULATED PROPERTIES

• Acid pKa: 14.602236
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8961852
• LogD (pH = 7.4): 2.8961852
• Log P: 2.8961852
• Molar Refractivity: 79.2437 cm^3
• Polarizability: 31.130732 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153-156 °C/0.4 mmHg(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.08 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.552(lit.)
• Optical Rotation: [α]20/D -18°, c = 1 in chloroform

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Linear Formula: C6H5CH2O(CH2)3OH

DETAILS

Sigma Aldrich - 526150

Packaging
1 g in glass bottle