4-methoxybenzene-1,3-dicarboxylic acid

• ChemBase ID: 139924
• Molecular Formular: C9H8O5
• Molecular Mass: 196.15682
• Monoisotopic Mass: 196.03717336
• SMILES: COc1ccc(cc1C(=O)O)C(=O)O
• Canonical SMILES: COc1ccc(cc1C(=O)O)C(=O)O
• InChI: InChI=1S/C9H8O5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11)(H,12,13)
• InChIKey: JIICYHFLIOGGHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxybenzene-1,3-dicarboxylic acid
• IUPAC Traditional name: 4-methoxybenzene-1,3-dicarboxylic acid
• Synonyms: 4-Methoxyisophthalic acid; 4-Methoxyisophthalic acid; 4-甲氧基间苯二甲酸

Database IDs

• CAS Number: 2206-43-1
• EC Number: 218-618-6
• MDL Number: MFCD06208422
• PubChem SID: 162234171
• PubChem CID: 75152

CALCULATED PROPERTIES

• Acid pKa: 3.4028645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0386717
• LogD (pH = 7.4): -5.1446652
• Log P: 1.1307404
• Molar Refractivity: 47.0336 cm^3
• Polarizability: 17.643372 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258-263 °C(lit.)

Safety Information

• 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 - 528277

Packaging
5 g in glass bottle