5-(3,5-dichlorophenoxy)furan-2-carboxylic acid

• ChemBase ID: 76015
• Molecular Formular: C11H6Cl2O4
• Molecular Mass: 273.06894
• Monoisotopic Mass: 271.96431403
• SMILES: o1c(ccc1C(=O)O)Oc1cc(cc(c1)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1)Cl)Oc1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H6Cl2O4/c12-6-3-7(13)5-8(4-6)16-10-2-1-9(17-10)11(14)15/h1-5H,(H,14,15)
• InChIKey: XPYLPZDZOMBESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,5-dichlorophenoxy)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3,5-dichlorophenoxy)furan-2-carboxylic acid
• Synonyms: 5-(3,5-Dichlorophenoxy)-2-furoic acid

Database IDs

• CAS Number: 175277-06-2
• MDL Number: MFCD00173778
• PubChem SID: 162040933
• PubChem CID: 2736026

CALCULATED PROPERTIES

• Acid pKa: 3.1357565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.151342
• LogD (pH = 7.4): 0.032666538
• Log P: 3.4887428
• Molar Refractivity: 60.8088 cm^3
• Polarizability: 23.801699 Å^3
• Polar Surface Area: 59.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant