2,4-dimethylfuran-3-carboxylic acid

• ChemBase ID: 101473
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1(c(occ1C)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)coc1C
• InChI: InChI=1S/C7H8O3/c1-4-3-10-5(2)6(4)7(8)9/h3H,1-2H3,(H,8,9)
• InChIKey: JFXXYKVSLHRBAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylfuran-3-carboxylic acid
• IUPAC Traditional name: 2,4-dimethylfuran-3-carboxylic acid
• Synonyms: 2,4-dimethyl-3-furoic acid; 2,4-Dimethyl-furan-3-carboxylic acid

Database IDs

• CAS Number: 15058-72-7
• MDL Number: MFCD08692087
• PubChem SID: 162087956
• PubChem CID: 638456

CALCULATED PROPERTIES

• Acid pKa: 3.919662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.10269253
• LogD (pH = 7.4): -1.7192652
• Log P: 1.484057
• Molar Refractivity: 36.0185 cm^3
• Polarizability: 13.131012 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.101

Product Information

• Purity: 95+%; 97%