2-(2-bromoethoxy)oxane

• ChemBase ID: 150749
• Molecular Formular: C7H13BrO2
• Molecular Mass: 209.08092
• Monoisotopic Mass: 208.00989166
• SMILES: C1CCOC(C1)OCCBr
• Canonical SMILES: BrCCOC1CCCCO1
• InChI: InChI=1S/C7H13BrO2/c8-4-6-10-7-3-1-2-5-9-7/h7H,1-6H2
• InChIKey: GCUOLJOTJRUDIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-bromoethoxy)oxane
• IUPAC Traditional name: 2-(2-bromoethoxy)oxane
• Synonyms: 2-(2-Bromoethoxy)tetrahydro-2H-pyran; 2-(2-bromoethoxy)oxane; 2-(2-溴乙氧基)四氢-2H-吡喃

Database IDs

• CAS Number: 17739-45-6
• MDL Number: MFCD01321310
• PubChem SID: 24871122; 162244909
• PubChem CID: 86621

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8751018
• LogD (pH = 7.4): 1.8751018
• Log P: 1.8751018
• Molar Refractivity: 43.3728 cm^3
• Polarizability: 17.118332 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 98°C
• Boiling Point: 62-64 °C/0.4 mmHg(lit.)
• Flash Point: 190.4 °F; 88 °C
• Density: 1.384 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.482(lit.)
• Hydrophobicity(logP): 1.318

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 96%
• Impurities: ~1% K2CO3
• Empirical Formula (Hill Notation): C7H13BrO2

DETAILS

Sigma Aldrich - 475394

Application
Used in preparing 2-hydroxyethyl derivatives of cardiolipin analogs,1 furan-fused compounds,2 indoles,3 and pyrazoles.4
Packaging
5, 25 mL in glass bottle