2-(2-chloroethoxy)oxane

• ChemBase ID: 151998
• Molecular Formular: C7H13ClO2
• Molecular Mass: 164.62992
• Monoisotopic Mass: 164.06040734
• SMILES: C1CCOC(C1)OCCCl
• Canonical SMILES: ClCCOC1CCCCO1
• InChI: InChI=1S/C7H13ClO2/c8-4-6-10-7-3-1-2-5-9-7/h7H,1-6H2
• InChIKey: ZVVQFPGYDBUGQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-chloroethoxy)oxane
• IUPAC Traditional name: 2-(2-chloroethoxy)oxane
• Synonyms: 2-(2-Chloroethoxy)tetrahydro-2H-pyran; 2-(2-氯乙氧基)四氢-2H-吡喃

Database IDs

• CAS Number: 5631-96-9
• MDL Number: MFCD00142761
• Beilstein Number: 1280441
• PubChem SID: 162246144; 24853784
• PubChem CID: 254951

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6896065
• LogD (pH = 7.4): 1.6896065
• Log P: 1.6896065
• Molar Refractivity: 40.3893 cm^3
• Polarizability: 16.15269 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 80 °C/8 mmHg(lit.)
• Flash Point: 149 °F; 65 °C
• Density: 1.115 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.459

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C7H13ClO2

DETAILS

Sigma Aldrich - 23021

Other Notes
Building block for introducing a protected 2-hydroxyethyl group1,2,3
Packaging
50 mL in glass bottle