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

• ChemBase ID: 124653
• Molecular Formular: C11H6Cl2O3
• Molecular Mass: 257.06954
• Monoisotopic Mass: 255.96939941
• SMILES: c1(oc(cc1)C(=O)O)c1c(c(Cl)ccc1)Cl
• Canonical SMILES: OC(=O)c1ccc(o1)c1cccc(c1Cl)Cl
• InChI: InChI=1S/C11H6Cl2O3/c12-7-3-1-2-6(10(7)13)8-4-5-9(16-8)11(14)15/h1-5H,(H,14,15)
• InChIKey: BSMKDXIJGSTBNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 55462-54-9
• MDL Number: MFCD02221732
• PubChem SID: 162219006
• PubChem CID: 736356

CALCULATED PROPERTIES

• Acid pKa: 3.131703
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1252145
• LogD (pH = 7.4): 0.009687064
• Log P: 3.4663913
• Molar Refractivity: 60.3284 cm^3
• Polarizability: 24.313564 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.241

Product Information

• Purity: 95%