2-[3-(2-methoxyethoxy)phenyl]acetic acid

• ChemBase ID: 241205
• Molecular Formular: C11H14O4
• Molecular Mass: 210.22646
• Monoisotopic Mass: 210.08920893
• SMILES: C(=O)(Cc1cc(OCCOC)ccc1)O
• Canonical SMILES: COCCOc1cccc(c1)CC(=O)O
• InChI: InChI=1S/C11H14O4/c1-14-5-6-15-10-4-2-3-9(7-10)8-11(12)13/h2-4,7H,5-6,8H2,1H3,(H,12,13)
• InChIKey: HKYOIHOUDNWCTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methoxyethoxy)phenyl]acetic acid
• IUPAC Traditional name: [3-(2-methoxyethoxy)phenyl]acetic acid
• Synonyms: 2-[3-(2-methoxyethoxy)phenyl]acetic acid

Database IDs

• MDL Number: MFCD14695266
• PubChem SID: 164297115
• PubChem CID: 61398185

CALCULATED PROPERTIES

• Acid pKa: 3.9229872
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17719921
• LogD (pH = 7.4): -1.7952162
• Log P: 1.4063473
• Molar Refractivity: 54.8723 cm^3
• Polarizability: 21.441336 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47 - 49°C
• Hydrophobicity(logP): 1.223

Product Information

• Purity: 95%