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

• ChemBase ID: 16726
• Molecular Formular: C12H9FO4
• Molecular Mass: 236.1958632
• Monoisotopic Mass: 236.04848699
• SMILES: c1(oc(cc1)COc1ccc(F)cc1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9FO4/c13-8-1-3-9(4-2-8)16-7-10-5-6-11(17-10)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: KYVUAHUKHLAOMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-fluorophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(4-Fluoro-phenoxymethyl)-furan-2-carboxylic acid; 5-[(4-fluorophenoxy)methyl]-2-furoic acid

Database IDs

• MDL Number: MFCD02090845
• PubChem SID: 160980033
• PubChem CID: 580597

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.038580716
• LogD (pH = 7.4): -1.1390514
• Log P: 2.3205802
• Molar Refractivity: 56.8748 cm^3
• Polarizability: 21.43281 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 3.031

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%