1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole

• ChemBase ID: 232026
• Molecular Formular: C12H12ClN
• Molecular Mass: 205.68338
• Monoisotopic Mass: 205.06582707
• SMILES: n1(c(ccc1C)C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)n1c(C)ccc1C
• InChI: InChI=1S/C12H12ClN/c1-9-3-4-10(2)14(9)12-7-5-11(13)6-8-12/h3-8H,1-2H3
• InChIKey: NNKFIFOSLJJRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole
• IUPAC Traditional name: 1-(4-chlorophenyl)-2,5-dimethylpyrrole
• Synonyms: 1-(4-Chloro-phenyl)-2,5-dimethyl-1H-pyrrole

Database IDs

• CAS Number: 5044-23-5
• MDL Number: MFCD00027420
• PubChem SID: 164287936
• PubChem CID: 78742

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1088
• LogD (pH = 7.4): 3.1088
• Log P: 3.1088
• Molar Refractivity: 70.9146 cm^3
• Polarizability: 23.703207 Å^3
• Polar Surface Area: 4.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.861

Product Information

• Purity: 95%