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

• ChemBase ID: 235540
• Molecular Formular: C14H13BrClNO
• Molecular Mass: 326.61612
• Monoisotopic Mass: 324.98690372
• SMILES: n1(c(c(cc1C)C(=O)CCl)C)c1cc(Br)ccc1
• Canonical SMILES: ClCC(=O)c1cc(n(c1C)c1cccc(c1)Br)C
• InChI: InChI=1S/C14H13BrClNO/c1-9-6-13(14(18)8-16)10(2)17(9)12-5-3-4-11(15)7-12/h3-7H,8H2,1-2H3
• InChIKey: XRZKRJMMLOKWAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06340101
• PubChem SID: 164291450
• PubChem CID: 2125349

CALCULATED PROPERTIES

• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.31978
• 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: 30.144651 Å^3

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 4.712

Product Information

• Purity: 95%