3-(2-hydroxyethoxy)-4-methoxybenzoic acid

• ChemBase ID: 258799
• Molecular Formular: C10H12O5
• Molecular Mass: 212.19928
• Monoisotopic Mass: 212.06847348
• SMILES: C(=O)(c1cc(c(cc1)OC)OCCO)O
• Canonical SMILES: OCCOc1cc(ccc1OC)C(=O)O
• InChI: InChI=1S/C10H12O5/c1-14-8-3-2-7(10(12)13)6-9(8)15-5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13)
• InChIKey: CDXYUUNKNSSDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethoxy)-4-methoxybenzoic acid
• IUPAC Traditional name: 3-(2-hydroxyethoxy)-4-methoxybenzoic acid
• Synonyms: 3-(2-hydroxyethoxy)-4-methoxybenzoic acid

Database IDs

• MDL Number: MFCD09932454
• PubChem SID: 164314709
• PubChem CID: 24694006

CALCULATED PROPERTIES

• Acid pKa: 4.1413646
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.74894303
• LogD (pH = 7.4): -2.4470983
• Log P: 0.62538415
• Molar Refractivity: 52.5329 cm^3
• Polarizability: 20.243092 Å^3
• Polar Surface Area: 75.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 - 192°C
• Hydrophobicity(logP): 0.792

Product Information

• Purity: 95%