2,2,2-trichloro-1-[4-(3-methoxybenzoyl)-1H-pyrrol-2-yl]ethan-1-one

• ChemBase ID: 42143
• Molecular Formular: C14H10Cl3NO3
• Molecular Mass: 346.5931
• Monoisotopic Mass: 344.97262623
• SMILES: c1(cc(C(=O)C(Cl)(Cl)Cl)[nH]c1)C(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)c1c[nH]c(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C14H10Cl3NO3/c1-21-10-4-2-3-8(5-10)12(19)9-6-11(18-7-9)13(20)14(15,16)17/h2-7,18H,1H3
• InChIKey: JXPCKBBREBOFKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-[4-(3-methoxybenzoyl)-1H-pyrrol-2-yl]ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-[4-(3-methoxybenzoyl)-1H-pyrrol-2-yl]ethanone
• Synonyms: 2,2,2-Trichloro-1-[4-(3-methoxybenzoyl)-1H-pyrrol-2-yl]-1-ethanone

Database IDs

• MDL Number: MFCD03001284
• PubChem SID: 162046906
• PubChem CID: 2764286

CALCULATED PROPERTIES

• Acid pKa: 10.253952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5848415
• LogD (pH = 7.4): 3.5842638
• Log P: 3.5848489
• Molar Refractivity: 83.6504 cm^3
• Polarizability: 31.598743 Å^3
• Polar Surface Area: 59.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137 °C; 135-137°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%