5-ethylfuran-2-carboxylic acid

• ChemBase ID: 18620
• Molecular Formular: C7H8O3
• Molecular Mass: 140.13662
• Monoisotopic Mass: 140.04734412
• SMILES: c1(oc(cc1)CC)C(=O)O
• Canonical SMILES: CCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C7H8O3/c1-2-5-3-4-6(10-5)7(8)9/h3-4H,2H2,1H3,(H,8,9)
• InChIKey: YIFZPUOIORLHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethylfuran-2-carboxylic acid
• IUPAC Traditional name: 5-ethylfuran-2-carboxylic acid
• Synonyms: 5-Ethyl-furan-2-carboxylic acid; 5-ethyl-2-furoic acid

Database IDs

• CAS Number: 56311-37-6
• MDL Number: MFCD04378818
• PubChem SID: 160981927
• PubChem CID: 247392

CALCULATED PROPERTIES

• Acid pKa: 3.1593738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.90220237
• LogD (pH = 7.4): -2.03916
• Log P: 1.4131591
• Molar Refractivity: 35.3788 cm^3
• Polarizability: 13.204665 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 2.089

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%