4-chloro-2-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 255467
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(c(n2cccc2)cc(cc1)Cl)C(=O)O
• Canonical SMILES: Clc1ccc(c(c1)n1cccc1)C(=O)O
• InChI: InChI=1S/C11H8ClNO2/c12-8-3-4-9(11(14)15)10(7-8)13-5-1-2-6-13/h1-7H,(H,14,15)
• InChIKey: DNBQADMPTHCMLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(pyrrol-1-yl)benzoic acid
• Synonyms: 4-chloro-2-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• MDL Number: MFCD09732958
• PubChem SID: 164311377
• PubChem CID: 12196198

CALCULATED PROPERTIES

• Acid pKa: 3.6507752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7467236
• LogD (pH = 7.4): -0.8171225
• Log P: 2.5957
• Molar Refractivity: 67.8714 cm^3
• Polarizability: 22.518978 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 3.727

Product Information

• Purity: 95%