5-(4-cyanophenoxymethyl)furan-2-carboxylic acid

• ChemBase ID: 37451
• Molecular Formular: C13H9NO4
• Molecular Mass: 243.21486
• Monoisotopic Mass: 243.05315777
• SMILES: o1c(ccc1C(=O)O)COc1ccc(cc1)C#N
• Canonical SMILES: N#Cc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C13H9NO4/c14-7-9-1-3-10(4-2-9)17-8-11-5-6-12(18-11)13(15)16/h1-6H,8H2,(H,15,16)
• InChIKey: GBTXBOTVXAHUMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-cyanophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-cyanophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-[(4-Cyanophenoxy)methyl]-2-furoic acid; 5-(4-cyanophenoxymethyl)furan-2-carboxylic acid

Database IDs

• MDL Number: MFCD03305076
• PubChem SID: 161000758
• PubChem CID: 950267

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32518646
• LogD (pH = 7.4): -1.4256572
• Log P: 2.0339746
• Molar Refractivity: 62.38 cm^3
• Polarizability: 23.523443 Å^3
• Polar Surface Area: 83.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 203 - 205°C
• Hydrophobicity(logP): 2.506

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%