2-(benzyloxy)ethan-1-ol

• ChemBase ID: 149914
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1ccc(cc1)COCCO
• Canonical SMILES: OCCOCc1ccccc1
• InChI: InChI=1S/C9H12O2/c10-6-7-11-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
• InChIKey: CUZKCNWZBXLAJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)ethan-1-ol
• IUPAC Traditional name: 2-(benzyloxy)ethanol
• Synonyms: Ethylene glycol monobenzyl ether; 2-(Benzyloxy)ethanol; 2-(Benzyloxy)ethanol; 2-(benzyloxy)ethan-1-ol; 乙二醇单苄醚; 2-苄氧基乙醇

Database IDs

• CAS Number: 622-08-2
• EC Number: 210-719-3
• MDL Number: MFCD00002868
• Beilstein Number: 2043566
• PubChem SID: 162244076; 24855245
• PubChem CID: 12141

CALCULATED PROPERTIES

• Acid pKa: 15.120475
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1589205
• LogD (pH = 7.4): 1.1589205
• Log P: 1.1589205
• Molar Refractivity: 43.9174 cm^3
• Polarizability: 17.157286 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 265 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.071 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.521(lit.)
• Hydrophobicity(logP): 1.221

Safety Information

• RTECS: KJ7550000
• 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

Product Information

• Purity: 95%; 95+%; 98%
• Linear Formula: C6H5CH2OCH2CH2OH

DETAILS

Sigma Aldrich - 252867

Application
Used in a base-free iridium-catalyzed direct alkylation of active methylene compounds with alcohols.1
Packaging
5, 25 g in glass bottle