3-(2-methoxyethyl)phenol

• ChemBase ID: 172956
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: c1cc(cc(c1)CCOC)O
• Canonical SMILES: COCCc1cccc(c1)O
• InChI: InChI=1S/C9H12O2/c1-11-6-5-8-3-2-4-9(10)7-8/h2-4,7,10H,5-6H2,1H3
• InChIKey: UKYIABNYSBNFHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyethyl)phenol
• IUPAC Traditional name: 3-(2-methoxyethyl)phenol
• Synonyms: m-(2-Methoxyethyl)phenol; 3-(2-Methoxyethyl)phenol

Database IDs

• CAS Number: 32846-01-8
• PubChem SID: 164228866
• PubChem CID: 5224377

CALCULATED PROPERTIES

• Acid pKa: 10.056548
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8341064
• LogD (pH = 7.4): 1.8331673
• Log P: 1.8341185
• Molar Refractivity: 44.361 cm^3
• Polarizability: 17.067642 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M262585

3-(2-Methoxyethyl)phenols is an impurity of Metoprolol.

REFERENCES

• Casy, A.F., et al.: Progress in Medicinal Chemistry, 7, 229 (1970)