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

• ChemBase ID: 268419
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: c1(c(cco1)COc1cc(C#N)ccc1)C(=O)O
• Canonical SMILES: N#Cc1cccc(c1)OCc1ccoc1C(=O)O
• InChI: InChI=1S/C13H9NO4/c14-7-9-2-1-3-11(6-9)18-8-10-4-5-17-12(10)13(15)16/h1-6H,8H2,(H,15,16)
• InChIKey: VDDBJFOSFGMLPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11543928
• PubChem SID: 164324329
• PubChem CID: 43153117

CALCULATED PROPERTIES

• Acid pKa: 3.0748918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.27988738
• LogD (pH = 7.4): -1.3510238
• Log P: 2.1139734
• Molar Refractivity: 62.5025 cm^3
• Polarizability: 23.523623 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 2.206

Product Information

• Purity: 95%