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

• ChemBase ID: 260106
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(oc(cc1)COc1c(C#N)cccc1)C(=O)O
• Canonical SMILES: N#Cc1ccccc1OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H9NO4/c14-7-9-3-1-2-4-11(9)17-8-10-5-6-12(18-10)13(15)16/h1-6H,8H2,(H,15,16)
• InChIKey: XYLIAFULSQAAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-cyanophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-cyanophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(2-cyanophenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD06803155
• PubChem SID: 164316016
• PubChem CID: 4683151

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32518655
• LogD (pH = 7.4): -1.4256572
• Log P: 2.0339746
• Molar Refractivity: 62.38 cm^3
• Polarizability: 23.526194 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.506

Product Information

• Purity: 95%