4-[2-(furan-2-yl)-2-oxoethoxy]benzoic acid

• ChemBase ID: 117685
• Molecular Formular: C13H10O5
• Molecular Mass: 246.2155
• Monoisotopic Mass: 246.05282342
• SMILES: c1(C(=O)COc2ccc(C(=O)O)cc2)occc1
• Canonical SMILES: O=C(c1ccco1)COc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C13H10O5/c14-11(12-2-1-7-17-12)8-18-10-5-3-9(4-6-10)13(15)16/h1-7H,8H2,(H,15,16)
• InChIKey: XCGDCZVGHPWAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(furan-2-yl)-2-oxoethoxy]benzoic acid
• IUPAC Traditional name: 4-[2-(furan-2-yl)-2-oxoethoxy]benzoic acid
• Synonyms: 4-[2-(2-furyl)-2-oxoethoxy]benzoic acid

Database IDs

• MDL Number: MFCD16653274
• PubChem SID: 162102754
• PubChem CID: 45496676

CALCULATED PROPERTIES

• Acid pKa: 4.3514614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5890877
• LogD (pH = 7.4): -1.1593105
• Log P: 1.7656264
• Molar Refractivity: 62.07 cm^3
• Polarizability: 23.605196 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.247

Product Information

• Purity: 95+%