4-benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 39659
• Molecular Formular: C13H11NO2
• Molecular Mass: 213.23194
• Monoisotopic Mass: 213.0789786
• SMILES: c1(cn(c(c1)C=O)C)C(=O)c1ccccc1
• Canonical SMILES: O=Cc1cc(cn1C)C(=O)c1ccccc1
• InChI: InChI=1S/C13H11NO2/c1-14-8-11(7-12(14)9-15)13(16)10-5-3-2-4-6-10/h2-9H,1H3
• InChIKey: WDCINSJQPIINCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-benzoyl-1-methylpyrrole-2-carbaldehyde
• Synonyms: 4-Benzoyl-1-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 128843-58-3
• MDL Number: MFCD00172168
• PubChem SID: 161002966
• PubChem CID: 2765133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3686626
• LogD (pH = 7.4): 2.3686626
• Log P: 2.3686626
• Molar Refractivity: 62.7505 cm^3
• Polarizability: 23.34583 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114 °C; 112-114°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%