4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 39959
• Molecular Formular: C13H9Cl2NO2
• Molecular Mass: 282.12206
• Monoisotopic Mass: 281.00103389
• SMILES: c1(C(=O)c2c(cc(cc2)Cl)Cl)cn(c(c1)C=O)C
• Canonical SMILES: O=Cc1cc(cn1C)C(=O)c1ccc(cc1Cl)Cl
• InChI: InChI=1S/C13H9Cl2NO2/c1-16-6-8(4-10(16)7-17)13(18)11-3-2-9(14)5-12(11)15/h2-7H,1H3
• InChIKey: JIECJZOAUXKLOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-(2,4-dichlorobenzoyl)-1-methylpyrrole-2-carbaldehyde
• Synonyms: 4-(2,4-Dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD00141834
• PubChem SID: 161003266
• PubChem CID: 2766565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.576752
• LogD (pH = 7.4): 3.576752
• Log P: 3.576752
• Molar Refractivity: 72.3601 cm^3
• Polarizability: 27.155275 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%