2-(2-formyl-4-methoxyphenoxy)acetic acid

• ChemBase ID: 275523
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1(c(OCC(=O)O)ccc(c1)OC)C=O
• Canonical SMILES: O=Cc1cc(OC)ccc1OCC(=O)O
• InChI: InChI=1S/C10H10O5/c1-14-8-2-3-9(7(4-8)5-11)15-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: BTPORJVAKLIAGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-formyl-4-methoxyphenoxy)acetic acid
• IUPAC Traditional name: 2-formyl-4-methoxyphenoxyacetic acid
• Synonyms: 2-(2-formyl-4-methoxyphenoxy)acetic acid

Database IDs

• MDL Number: MFCD09673329
• PubChem SID: 164331433
• PubChem CID: 288639

CALCULATED PROPERTIES

• Acid pKa: 3.0544271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5643365
• LogD (pH = 7.4): -2.6193745
• Log P: 0.8483889
• Molar Refractivity: 51.653 cm^3
• Polarizability: 19.714802 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 1.088

Product Information

• Purity: 95%