3-(phenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 252856
• Molecular Formular: C12H10O4
• Molecular Mass: 218.2054
• Monoisotopic Mass: 218.0579088
• SMILES: c1(c(cco1)COc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1occc1COc1ccccc1
• InChI: InChI=1S/C12H10O4/c13-12(14)11-9(6-7-15-11)8-16-10-4-2-1-3-5-10/h1-7H,8H2,(H,13,14)
• InChIKey: UQQKIERSVLJVCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691188
• PubChem SID: 164308766
• PubChem CID: 16227466

CALCULATED PROPERTIES

• Acid pKa: 3.0748918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13598356
• LogD (pH = 7.4): -1.20712
• Log P: 2.257877
• Molar Refractivity: 56.7809 cm^3
• Polarizability: 21.669306 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 2.448

Product Information

• Purity: 95%