1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase ID: 228944
• Molecular Formular: C13H12ClNO
• Molecular Mass: 233.69348
• Monoisotopic Mass: 233.06074169
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C13H12ClNO/c1-9-7-11(8-16)10(2)15(9)13-5-3-12(14)4-6-13/h3-8H,1-2H3
• InChIKey: CEMZCIWXACIVOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC Traditional name: 1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• Synonyms: 1-(4-Chloro-phenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

Database IDs

• CAS Number: 20461-26-1
• MDL Number: MFCD02212595
• PubChem SID: 164284854
• PubChem CID: 2785416

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7843
• LogD (pH = 7.4): 2.7843
• Log P: 2.7843
• Molar Refractivity: 77.4986 cm^3
• Polarizability: 25.582657 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 4.429

Product Information

• Purity: 95%