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

• ChemBase ID: 24933
• Molecular Formular: C10H10O5
• Molecular Mass: 210.1834
• Monoisotopic Mass: 210.05282342
• SMILES: c1(c(OCC(=O)O)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCC(=O)O
• InChI: InChI=1S/C10H10O5/c1-14-9-4-7(5-11)2-3-8(9)15-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
• InChIKey: GRMPBSIGDVNLKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1660-19-1
• MDL Number: MFCD00738111
• PubChem SID: 160988240
• PubChem CID: 686916

CALCULATED PROPERTIES

• Acid pKa: 3.0530443
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5656091
• LogD (pH = 7.4): -2.6195574
• Log P: 0.8483889
• Molar Refractivity: 51.653 cm^3
• Polarizability: 19.714693 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 0.738

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%