4-(3-chlorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 42547
• Molecular Formular: C13H10ClNO2
• Molecular Mass: 247.677
• Monoisotopic Mass: 247.04000625
• SMILES: c1(cn(c(c1)C=O)C)C(=O)c1cc(Cl)ccc1
• Canonical SMILES: O=Cc1cc(cn1C)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C13H10ClNO2/c1-15-7-10(6-12(15)8-16)13(17)9-3-2-4-11(14)5-9/h2-8H,1H3
• InChIKey: HGYPWKCEDGGCLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-(3-chlorobenzoyl)-1-methylpyrrole-2-carbaldehyde
• Synonyms: 4-(3-Chlorobenzoyl)-1-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD00173497
• PubChem SID: 162047310
• PubChem CID: 2764482

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9727073
• LogD (pH = 7.4): 2.9727073
• Log P: 2.9727073
• Molar Refractivity: 67.5553 cm^3
• Polarizability: 25.223501 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139 °C; 137-139°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%