4-(2-methoxyethyl)phenol

• ChemBase ID: 150397
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: COCCc1ccc(cc1)O
• Canonical SMILES: COCCc1ccc(cc1)O
• InChI: InChI=1S/C9H12O2/c1-11-7-6-8-2-4-9(10)5-3-8/h2-5,10H,6-7H2,1H3
• InChIKey: FAYGEALAEQKPDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methoxyethyl)phenol
• IUPAC Traditional name: 4-(2-methoxyethyl)phenol
• Synonyms: 4-(2-Methoxyethyl)phenol; Metoprolol Impurity I; Metoprolol Impurity B; p-(2-Methoxyethyl)phenol; 4-(2-Methoxyethyl)phenol; 4-(2-甲氧基乙基)苯酚

Database IDs

• CAS Number: 56718-71-9
• EC Number: 260-354-9
• MDL Number: MFCD00017537
• PubChem SID: 162244558; 24878049
• PubChem CID: 92516

CALCULATED PROPERTIES

• Acid pKa: 10.202876
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8341099
• LogD (pH = 7.4): 1.833439
• Log P: 1.8341185
• Molar Refractivity: 44.361 cm^3
• Polarizability: 17.06701 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Low Melting Solid
• Melting Point: 32-34°C; 42-45 °C(lit.); 43-45°C
• Flash Point: 110 °C; 230 °F

Safety Information

• Storage Condition: Refrigerator
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3O(CH2)2C6H4OH

DETAILS

Sigma Aldrich - 534595

Packaging
25 g in glass bottle

Toronto Research Chemicals - M262575

4-(2-Methoxyethyl)phenol is an impurity of Metoprolol.

REFERENCES

• McGourty, J., et al.: Br. J. Clin. Pharmacol., 20, 555 (1985)
• Zhou, H., et al.: Clin. Pharmacol. Ther., 47, 686 (1985)
• Koyama, E., et al.: J. Pharmacol. Exp. Ther., 271, 860 (1994)