2-(5-methylfuran-2-yl)acetic acid

• ChemBase ID: 235275
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1(oc(cc1)C)CC(=O)O
• Canonical SMILES: Cc1ccc(o1)CC(=O)O
• InChI: InChI=1S/C7H8O3/c1-5-2-3-6(10-5)4-7(8)9/h2-3H,4H2,1H3,(H,8,9)
• InChIKey: TZRHDOORWZCBGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methylfuran-2-yl)acetic acid
• IUPAC Traditional name: (5-methylfuran-2-yl)acetic acid
• Synonyms: 2-(5-methylfuran-2-yl)acetic acid

Database IDs

• MDL Number: MFCD15832917
• PubChem SID: 164291185
• PubChem CID: 155875

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -0.56737065
• LogD (pH = 7.4): -2.2440379
• Log P: 0.87080204
• Molar Refractivity: 34.9062 cm^3
• Polarizability: 13.220546 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.0744243
• H Acceptors: 2

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 1.089

Product Information

• Purity: 95%