1-[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one

• ChemBase ID: 118864
• Molecular Formular: C14H13BrClNO
• Molecular Mass: 326.61612
• Monoisotopic Mass: 324.98690372
• SMILES: c1(c(n(c(c1)C)c1ccc(cc1)Br)C)C(=O)CCl
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1ccc(cc1)Br)C
• InChI: InChI=1S/C14H13BrClNO/c1-9-7-13(14(18)8-16)10(2)17(9)12-5-3-11(15)4-6-12/h3-7H,8H2,1-2H3
• InChIKey: ITDXFQDOFWXRRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethan-1-one
• IUPAC Traditional name: 1-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]-2-chloroethanone
• Synonyms: 1-[1-(4-bromophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-chloroethanone

Database IDs

• CAS Number: 610274-24-3
• MDL Number: MFCD03961613
• PubChem SID: 162103183
• PubChem CID: 2378265

CALCULATED PROPERTIES

• Acid pKa: 15.319805
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2822
• LogD (pH = 7.4): 3.2822
• Log P: 3.2822
• Molar Refractivity: 88.8886 cm^3
• Polarizability: 30.143747 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Partition Coefficient: 4.517
• Hydrophobicity(logP): 4.712

Product Information

• Purity: 95%; 95+%