2,2,2-trichloro-1-[4-(2-phenylacetyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 40720
• Molecular Formular: C14H10Cl3NO2
• Molecular Mass: 330.5937
• Monoisotopic Mass: 328.97771161
• SMILES: c1(C(=O)C(Cl)(Cl)Cl)cc(c[nH]1)C(=O)Cc1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl)Cc1ccccc1
• InChI: InChI=1S/C14H10Cl3NO2/c15-14(16,17)13(20)11-7-10(8-18-11)12(19)6-9-4-2-1-3-5-9/h1-5,7-8,18H,6H2
• InChIKey: JJTYUDUQOXRRFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-[4-(2-phenylacetyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-[4-(2-phenylacetyl)-1H-pyrrol-2-yl]ethanone
• Synonyms: 2,2,2-Trichloro-1-[4-(2-phenylacetyl)-1H-pyrrol-2-yl]-1-ethanone

Database IDs

• CAS Number: 338394-85-7
• MDL Number: MFCD00141852
• PubChem SID: 162045483
• PubChem CID: 2763608

CALCULATED PROPERTIES

• Acid pKa: 10.212565
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6751463
• LogD (pH = 7.4): 3.674511
• Log P: 3.6751544
• Molar Refractivity: 81.7364 cm^3
• Polarizability: 30.715847 Å^3
• Polar Surface Area: 49.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%