3-[(2-methoxyethoxy)methoxy]benzaldehyde

• ChemBase ID: 172944
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: c1(cccc(c1)C=O)OCOCCOC
• Canonical SMILES: COCCOCOc1cccc(c1)C=O
• InChI: InChI=1S/C11H14O4/c1-13-5-6-14-9-15-11-4-2-3-10(7-11)8-12/h2-4,7-8H,5-6,9H2,1H3
• InChIKey: VBUZAHLUWZTYIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyethoxy)methoxy]benzaldehyde
• IUPAC Traditional name: 3-[(2-methoxyethoxy)methoxy]benzaldehyde
• Synonyms: 3-Methoxyethoxymethoxy-benzaldehyde; 3-[(2-Methoxyethoxy)methoxy]benzaldehyde

Database IDs

• CAS Number: 139461-72-6
• PubChem SID: 164228854
• PubChem CID: 15755175

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5442268
• LogD (pH = 7.4): 1.5442268
• Log P: 1.5442268
• Molar Refractivity: 56.0017 cm^3
• Polarizability: 21.669228 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol

DETAILS

Toronto Research Chemicals - M262495

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)
• Liao, S., et al.: J. Med. Chem., 41, 4767 (1961)