7-chloro-1-benzofuran-2-carboxylic acid

• ChemBase ID: 236314
• Molecular Formular: C9H5ClO3
• Molecular Mass: 196.5872
• Monoisotopic Mass: 195.9927217
• SMILES: c1(oc2c(c1)cccc2Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(o1)c(Cl)ccc2
• InChI: InChI=1S/C9H5ClO3/c10-6-3-1-2-5-4-7(9(11)12)13-8(5)6/h1-4H,(H,11,12)
• InChIKey: RWLLNFLRPKWFIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-chloro-1-benzofuran-2-carboxylic acid
• Synonyms: 7-chloro-1-benzofuran-2-carboxylic acid

Database IDs

• MDL Number: MFCD00060515
• PubChem SID: 164292224
• PubChem CID: 18476770

CALCULATED PROPERTIES

• Acid pKa: 3.1053147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05170525
• LogD (pH = 7.4): -1.1466736
• Log P: 2.313998
• Molar Refractivity: 46.8376 cm^3
• Polarizability: 18.968975 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 243 - 245°C
• Hydrophobicity(logP): 3.231

Product Information

• Purity: 95%