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

• ChemBase ID: 91600
• Molecular Formular: C11H7ClO3
• Molecular Mass: 222.62448
• Monoisotopic Mass: 222.00837176
• SMILES: o1c(ccc1C(=O)O)c1cccc(c1)Cl
• Canonical SMILES: Clc1cccc(c1)c1ccc(o1)C(=O)O
• InChI: InChI=1S/C11H7ClO3/c12-8-3-1-2-7(6-8)9-4-5-10(15-9)11(13)14/h1-6H,(H,13,14)
• InChIKey: OWEBZHHXEPQWQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-chlorophenyl)furan-2-carboxylic acid
• IUPAC Traditional name: 5-(3-chlorophenyl)furan-2-carboxylic acid
• Synonyms: 5-(3-Chlorophenyl)-2-furoic acid

Database IDs

• CAS Number: 41019-44-7
• MDL Number: MFCD02067340
• PubChem SID: 162078299
• PubChem CID: 736256

CALCULATED PROPERTIES

• Acid pKa: 3.138679
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.52766925
• LogD (pH = 7.4): -0.5932742
• Log P: 2.8623466
• Molar Refractivity: 55.5236 cm^3
• Polarizability: 22.354868 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant