5-(4-ethylphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 71776
• Molecular Formular: C14H14O4
• Molecular Mass: 246.25856
• Monoisotopic Mass: 246.08920893
• SMILES: o1c(ccc1C(=O)O)COc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C14H14O4/c1-2-10-3-5-11(6-4-10)17-9-12-7-8-13(18-12)14(15)16/h3-8H,2,9H2,1H3,(H,15,16)
• InChIKey: AODZZHSIEMSDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethylphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-ethylphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(4-Ethylphenoxy)methyl]-2-furoic acid; 5-(4-ethylphenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD02253884
• PubChem SID: 162037164
• PubChem CID: 726914

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7767074
• LogD (pH = 7.4): -0.3237633
• Log P: 3.1358683
• Molar Refractivity: 66.3006 cm^3
• Polarizability: 25.259817 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.776

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%