2-{3-[(2-methoxyethoxy)methoxy]phenyl}oxirane

• ChemBase ID: 172946
• Molecular Formular: C12H16O4
• Molecular Mass: 224.25304
• Monoisotopic Mass: 224.10485899
• SMILES: c1(cccc(c1)C1OC1)OCOCCOC
• Canonical SMILES: COCCOCOc1cccc(c1)C1CO1
• InChI: InChI=1S/C12H16O4/c1-13-5-6-14-9-16-11-4-2-3-10(7-11)12-8-15-12/h2-4,7,12H,5-6,8-9H2,1H3
• InChIKey: DWVBLFLPKWZQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[(2-methoxyethoxy)methoxy]phenyl}oxirane
• IUPAC Traditional name: 2-{3-[(2-methoxyethoxy)methoxy]phenyl}oxirane
• Synonyms: 1-(3-Methoxyethoxymethoxy)phenylethylene Oxide; 2-[3-[(2-Methoxyethoxy)methoxy]phenyl]oxirane

Database IDs

• CAS Number: 215439-42-2
• PubChem SID: 164228856
• PubChem CID: 53434914

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5957433
• LogD (pH = 7.4): 1.5957433
• Log P: 1.5957433
• Molar Refractivity: 58.686 cm^3
• Polarizability: 23.411232 Å^3
• Polar Surface Area: 40.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - M262505

Intermediate in the production of Phenylephrine.

REFERENCES

• Russel, P., et al.: J. Pharm. Sci., 50, 713 (1961)
• Tokunaga, M., et al.: Sci., 1277, 936 (1961)