2-chloro-1-[1-(2,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one

• ChemBase ID: 118894
• Molecular Formular: C14H12Cl3NO
• Molecular Mass: 316.61018
• Monoisotopic Mass: 314.99844705
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(ccc1Cl)Cl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cc(Cl)ccc1Cl)C
• InChI: InChI=1S/C14H12Cl3NO/c1-8-5-11(14(19)7-15)9(2)18(8)13-6-10(16)3-4-12(13)17/h3-6H,7H2,1-2H3
• InChIKey: GRSAFVIUVJUDLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[1-(2,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[1-(2,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]ethanone
• Synonyms: 2-chloro-1-[1-(2,5-dichlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone

Database IDs

• MDL Number: MFCD06409342
• PubChem SID: 162102990
• PubChem CID: 43328399

CALCULATED PROPERTIES

• Acid pKa: 15.318689
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.5264
• LogD (pH = 7.4): 3.5264
• Log P: 3.5264
• Molar Refractivity: 90.8754 cm^3
• Polarizability: 31.167227 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.938

Product Information

• Purity: 95+%