2-[1-methyl-5-(trichloroacetyl)-1H-pyrrole-3-carbonyl]benzoic acid

• ChemBase ID: 40730
• Molecular Formular: C15H10Cl3NO4
• Molecular Mass: 374.6032
• Monoisotopic Mass: 372.96754085
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)n(cc(c1)C(=O)c1c(C(=O)O)cccc1)C
• Canonical SMILES: Cn1cc(cc1C(=O)C(Cl)(Cl)Cl)C(=O)c1ccccc1C(=O)O
• InChI: InChI=1S/C15H10Cl3NO4/c1-19-7-8(6-11(19)13(21)15(16,17)18)12(20)9-4-2-3-5-10(9)14(22)23/h2-7H,1H3,(H,22,23)
• InChIKey: RWIRDVCDERGSSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-methyl-5-(trichloroacetyl)-1H-pyrrole-3-carbonyl]benzoic acid
• IUPAC Traditional name: 2-[1-methyl-5-(trichloroacetyl)pyrrole-3-carbonyl]benzoic acid
• Synonyms: 2-{[1-Methyl-5-(2,2,2-trichloroacetyl)-1H-pyrrol-3-yl]carbonyl}benzenecarboxylic acid

Database IDs

• MDL Number: MFCD00141858
• PubChem SID: 162045493
• PubChem CID: 2763612

CALCULATED PROPERTIES

• Acid pKa: 3.4074364
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5433178
• LogD (pH = 7.4): 0.22275497
• Log P: 3.623779
• Molar Refractivity: 89.3401 cm^3
• Polarizability: 33.249016 Å^3
• Polar Surface Area: 76.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216 °C; 214-216°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%