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

• ChemBase ID: 16924
• Molecular Formular: C12H9ClO4
• Molecular Mass: 252.65046
• Monoisotopic Mass: 252.01893645
• SMILES: c1(oc(cc1)C(=O)O)COc1c(cccc1)Cl
• Canonical SMILES: Clc1ccccc1OCc1ccc(o1)C(=O)O
• InChI: InChI=1S/C12H9ClO4/c13-9-3-1-2-4-10(9)16-7-8-5-6-11(17-8)12(14)15/h1-6H,7H2,(H,14,15)
• InChIKey: DLWYYIUBVKLTQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chlorophenoxymethyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(2-chlorophenoxymethyl)furan-2-carboxylic acid
• Synonyms: 5-(2-chlorophenoxymethyl)furan-2-carboxylic acid; 5-(2-Chloro-phenoxymethyl)-furan-2-carboxylicacid

Database IDs

• MDL Number: MFCD01855739
• PubChem SID: 160980231
• PubChem CID: 756936

CALCULATED PROPERTIES

• Acid pKa: 3.112363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.42276192
• LogD (pH = 7.4): -0.6777087
• Log P: 2.781923
• Molar Refractivity: 61.4632 cm^3
• Polarizability: 23.617477 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.371

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%