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

• ChemBase ID: 17442
• Molecular Formular: C11H8ClNO2
• Molecular Mass: 221.63972
• Monoisotopic Mass: 221.02435618
• SMILES: c1(n2cccc2)cc(c(cc1)C(=O)O)Cl
• Canonical SMILES: OC(=O)c1ccc(cc1Cl)n1cccc1
• InChI: InChI=1S/C11H8ClNO2/c12-10-7-8(13-5-1-2-6-13)3-4-9(10)11(14)15/h1-7H,(H,14,15)
• InChIKey: WXGHISMCEZMVAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186318
• PubChem SID: 160980749
• PubChem CID: 3161907

CALCULATED PROPERTIES

• Acid pKa: 3.7195194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81350565
• LogD (pH = 7.4): -0.78410196
• Log P: 2.5957
• Molar Refractivity: 67.8714 cm^3
• Polarizability: 22.528315 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false