4-benzoyl-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 39732
• Molecular Formular: C12H9NO3
• Molecular Mass: 215.20476
• Monoisotopic Mass: 215.05824315
• SMILES: c1(cc([nH]c1)C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(c1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C12H9NO3/c14-11(8-4-2-1-3-5-8)9-6-10(12(15)16)13-7-9/h1-7,13H,(H,15,16)
• InChIKey: ZAOGOXQEINPQGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4-benzoyl-1H-pyrrole-2-carboxylic acid
• Synonyms: 4-Benzoyl-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 15372-84-6
• MDL Number: MFCD03001199
• PubChem SID: 161003039
• PubChem CID: 2763446

CALCULATED PROPERTIES

• Acid pKa: 3.5932047
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.1881564
• LogD (pH = 7.4): -1.2552907
• Log P: 2.090067
• Molar Refractivity: 58.526 cm^3
• Polarizability: 22.030575 Å^3
• Polar Surface Area: 70.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236 °C; 234-236°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%