5-(2-methoxyphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 16926
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c(cccc1)OC)OCc1oc(cc1)C(=O)O
• Canonical SMILES: COc1ccccc1OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H12O5/c1-16-10-4-2-3-5-11(10)17-8-9-6-7-12(18-9)13(14)15/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: XJPSQFNUKMCBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-methoxyphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(2-methoxyphenoxymethyl)furan-2-carboxylic acid; 5-(2-Methoxy-phenoxymethyl)-furan-2-carboxylic acid

Database IDs

• CAS Number: 339292-54-5
• MDL Number: MFCD00823517
• PubChem SID: 160980233
• PubChem CID: 3157346

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3389541
• LogD (pH = 7.4): -1.4394246
• Log P: 2.0202072
• Molar Refractivity: 63.1216 cm^3
• Polarizability: 24.218092 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 2.487

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%