3,5-dimethylfuran-2-carboxylic acid

• ChemBase ID: 19341
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1(c(cc(o1)C)C)C(=O)O
• Canonical SMILES: Cc1cc(c(o1)C(=O)O)C
• InChI: InChI=1S/C7H8O3/c1-4-3-5(2)10-6(4)7(8)9/h3H,1-2H3,(H,8,9)
• InChIKey: GTQYEIUBJMVDIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethylfuran-2-carboxylic acid
• IUPAC Traditional name: 3,5-dimethylfuran-2-carboxylic acid
• Synonyms: 3,5-Dimethyl-furan-2-carboxylic acid; 3,5-dimethylfuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD08687616
• PubChem SID: 160982648
• PubChem CID: 15563814

CALCULATED PROPERTIES

• Acid pKa: 2.9974346
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0608563
• LogD (pH = 7.4): -2.0708377
• Log P: 1.4040581
• Molar Refractivity: 35.896 cm^3
• Polarizability: 13.133027 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 1.759

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%