(2R)-1-(benzyloxy)propan-2-ol

• ChemBase ID: 144476
• Molecular Formular: C10H14O2
• Molecular Mass: 166.21696
• Monoisotopic Mass: 166.09937969
• SMILES: C[C@H](COCc1ccccc1)O
• Canonical SMILES: C[C@H](COCc1ccccc1)O
• InChI: InChI=1S/C10H14O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9-/m1/s1
• InChIKey: KJBPYIUAQLPHJG-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-(benzyloxy)propan-2-ol
• IUPAC Traditional name: (2R)-1-(benzyloxy)propan-2-ol
• Synonyms: (R)-1-O-Benzylpropylene glycol; (R)-(-)-1-Benzyloxy-2-propanol; (R)-1-O-苄基丙二醇; (R)-(-)-1-苄氧基-2-丙醇

Database IDs

• CAS Number: 89401-28-5
• MDL Number: MFCD07367007
• PubChem SID: 162238691; 24883781
• PubChem CID: 10953891

CALCULATED PROPERTIES

• Acid pKa: 14.85289
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5754956
• LogD (pH = 7.4): 1.5754956
• Log P: 1.5754956
• Molar Refractivity: 48.3362 cm^3
• Polarizability: 19.000444 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: >109 °C; >228.2 °F
• Density: 1.027 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.510(lit.)
• Optical Rotation: [α]20/D -14°, c = 1 in chloroform

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C6H5CH2OCH2CH(OH)CH3

DETAILS

Sigma Aldrich - 650846

Packaging
1, 5 g in glass bottle