2-(2,3,4-trimethoxyphenyl)acetic acid

• ChemBase ID: 8647
• Molecular Formular: C11H14O5
• Molecular Mass: 226.22586
• Monoisotopic Mass: 226.08412355
• SMILES: C(c1c(c(c(cc1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1c(ccc(c1OC)OC)CC(=O)O
• InChI: InChI=1S/C11H14O5/c1-14-8-5-4-7(6-9(12)13)10(15-2)11(8)16-3/h4-5H,6H2,1-3H3,(H,12,13)
• InChIKey: ZMWCKCLDAQWIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trimethoxyphenyl)acetic acid
• IUPAC Traditional name: (2,3,4-trimethoxyphenyl)acetic acid
• Synonyms: 2,3,4-Trimethoxyphenylacetic acid

Database IDs

• CAS Number: 22480-91-7
• MDL Number: MFCD00016820
• PubChem SID: 160971954
• PubChem CID: 89727

CALCULATED PROPERTIES

• Acid pKa: 3.6873608
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67303675
• LogD (pH = 7.4): -2.1725411
• Log P: 1.1379803
• Molar Refractivity: 56.7552 cm^3
• Polarizability: 22.146866 Å^3
• Polar Surface Area: 64.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99-101°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%