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

• ChemBase ID: 71733
• Molecular Formular: C12H9ClO4
• Molecular Mass: 252.65046
• Monoisotopic Mass: 252.01893645
• SMILES: o1c(ccc1C(=O)O)COc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9ClO4/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: MPRKNOQRXNTZGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02253883
• PubChem SID: 162103733
• PubChem CID: 580501

CALCULATED PROPERTIES

• Acid pKa: 3.1123633
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42276204
• LogD (pH = 7.4): -0.6777087
• Log P: 2.781923
• Molar Refractivity: 61.4632 cm^3
• Polarizability: 23.592285 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.601

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%