1-(2,3-dichlorophenyl)-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 799190
• Molecular Formular: C12H11Cl2N
• Molecular Mass: 240.12844
• Monoisotopic Mass: 239.02685472
• SMILES: n1(c(ccc1C)C)c1c(c(ccc1)Cl)Cl
• Canonical SMILES: Clc1cccc(c1Cl)n1c(C)ccc1C
• InChI: InChI=1S/C12H11Cl2N/c1-8-6-7-9(2)15(8)11-5-3-4-10(13)12(11)14/h3-7H,1-2H3
• InChIKey: DYVJPIZUNZZUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dichlorophenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(2,3-dichlorophenyl)-2,5-dimethylpyrrole
• Synonyms: 1-(2,3-dichlorophenyl)-2,5-dimethyl-1H-pyrrole

Database IDs

• CAS Number: 590394-79-9

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.5419765
• LogD (pH = 7.4): 4.5419765
• Log P: 4.5419765
• Molar Refractivity: 75.7194 cm^3
• Polarizability: 25.602585 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%