4-chloro-3-(1H-pyrrol-1-yl)benzoic acid

• ChemBase ID: 123486
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: n1(c2cc(C(=O)O)ccc2Cl)cccc1
• Canonical SMILES: Clc1ccc(cc1n1cccc1)C(=O)O
• InChI: InChI=1S/C11H8ClNO2/c12-9-4-3-8(11(14)15)7-10(9)13-5-1-2-6-13/h1-7H,(H,14,15)
• InChIKey: RKHQUTCHCRFSRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(1H-pyrrol-1-yl)benzoic acid
• IUPAC Traditional name: 4-chloro-3-(pyrrol-1-yl)benzoic acid
• Synonyms: 4-chloro-3-(1H-pyrrol-1-yl)benzoic acid

Database IDs

• CAS Number: 107946-72-5
• MDL Number: MFCD04363490
• PubChem SID: 162217839
• PubChem CID: 957067

CALCULATED PROPERTIES

• Acid pKa: 3.9847422
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6722561
• LogD (pH = 7.4): 0.028636029
• Log P: 3.196392
• Molar Refractivity: 67.8714 cm^3
• Polarizability: 22.52227 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true