5-methoxybenzene-1,3-dicarboxylic acid

• ChemBase ID: 89309
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: O=C(c1cc(cc(c1)OC)C(=O)O)O
• Canonical SMILES: COc1cc(cc(c1)C(=O)O)C(=O)O
• InChI: InChI=1S/C9H8O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: POSMIIJADZKUPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxybenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 5-methoxybenzene-1,3-dicarboxylic acid
• Synonyms: 5-Methoxybenzene-1,3-dicarboxylic acid; 5-Methoxyisophthalic acid; 5-Methoxyisophthalic acid; 5-Methoxy-1,3-benzenedicarboxylic Acid; NSC 302547; 5-甲氧基间苯二甲酸

Database IDs

• CAS Number: 46331-50-4
• MDL Number: MFCD00272364
• PubChem SID: 24877571; 162076190
• PubChem CID: 327428

CALCULATED PROPERTIES

• Acid pKa: 3.3124392
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4162421
• LogD (pH = 7.4): -5.4004
• Log P: 1.1307404
• Molar Refractivity: 47.0336 cm^3
• Polarizability: 17.641834 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 275-280 °C(lit.); 275-280°C°C

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Linear Formula: CH3OC6H3(CO2H)2

DETAILS

Sigma Aldrich - 528242

Packaging
1, 5 g in glass bottle

Toronto Research Chemicals - I821955

5-Methoxyisophthalic Acid is a humic acid degradation product found in soil. 5-Methoxyisophthalic Acid is also used in the synthesis of mesophases formed by several homologs of achiral seven-ring bent-core compounds.

REFERENCES

• Spiteller, M.: Zeitsch. Pfanzen. Boden., 144, 472 (1981)
• Radhika, S. et al.: Ferroelectrics, 364, 20 (1981)