4-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 118062
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(cc(c[nH]1)c1ccc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(cc1)c1c[nH]c(c1)C(=O)O
• InChI: InChI=1S/C11H8ClNO2/c12-9-3-1-7(2-4-9)8-5-10(11(14)15)13-6-8/h1-6,13H,(H,14,15)
• InChIKey: GUKIPPRGKOCVAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-(4-chlorophenyl)-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD09839683
• PubChem SID: 162098054
• PubChem CID: 12897099

CALCULATED PROPERTIES

• Acid pKa: 3.6057937
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9922154
• LogD (pH = 7.4): -0.4590249
• Log P: 2.881984
• Molar Refractivity: 57.8915 cm^3
• Polarizability: 23.170313 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.067

Product Information

• Purity: 95+%