3-(2-methoxyphenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 14005
• Molecular Formular: C13H12O5
• Molecular Mass: 248.23138
• Monoisotopic Mass: 248.06847348
• SMILES: c1(c(COc2c(cccc2)OC)cco1)C(=O)O
• Canonical SMILES: COc1ccccc1OCc1ccoc1C(=O)O
• InChI: InChI=1S/C13H12O5/c1-16-10-4-2-3-5-11(10)18-8-9-6-7-17-12(9)13(14)15/h2-7H,8H2,1H3,(H,14,15)
• InChIKey: SIFKXTRDXYRSQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 3-(2-methoxyphenoxymethyl)furan-2-carboxylic acid
• Synonyms: 3-(2-Methoxy-phenoxymethyl)-furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD00468385
• PubChem SID: 160977312
• PubChem CID: 785734

CALCULATED PROPERTIES

• Acid pKa: 3.0748901
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.29365632
• LogD (pH = 7.4): -1.3647914
• Log P: 2.100206
• Molar Refractivity: 63.2441 cm^3
• Polarizability: 24.21752 Å^3
• Polar Surface Area: 68.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false