5-(2-chloroacetyl)furan-3-carboxylic acid

• ChemBase ID: 268559
• Molecular Formular: C7H5ClO4
• Molecular Mass: 188.5652
• Monoisotopic Mass: 187.98763632
• SMILES: c1(cc(oc1)C(=O)CCl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(oc1)C(=O)CCl
• InChI: InChI=1S/C7H5ClO4/c8-2-5(9)6-1-4(3-12-6)7(10)11/h1,3H,2H2,(H,10,11)
• InChIKey: PPAQBKZLWGHNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-chloroacetyl)furan-3-carboxylic acid
• IUPAC Traditional name: 5-(2-chloroacetyl)furan-3-carboxylic acid
• Synonyms: 5-(2-chloroacetyl)furan-3-carboxylic acid

Database IDs

• MDL Number: MFCD16817412
• PubChem SID: 164324469
• PubChem CID: 50990523

CALCULATED PROPERTIES

• Acid pKa: 4.2904596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4474117
• LogD (pH = 7.4): -2.1838527
• Log P: 0.7860667
• Molar Refractivity: 40.8611 cm^3
• Polarizability: 15.363687 Å^3
• Polar Surface Area: 67.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%