1-methyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 65459
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: c1(cn(c(c1)C=O)C)C(=O)c1ccc(cc1)C
• Canonical SMILES: O=Cc1cc(cn1C)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H13NO2/c1-10-3-5-11(6-4-10)14(17)12-7-13(9-16)15(2)8-12/h3-9H,1-2H3
• InChIKey: HJSNZFJOGNZNAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(4-methylbenzoyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-methyl-4-(4-methylbenzoyl)pyrrole-2-carbaldehyde
• Synonyms: 1-Methyl-4-[(4-methylphenyl)carbonyl]-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 117378-81-1
• MDL Number: MFCD21333201
• PubChem SID: 162031198
• PubChem CID: 11107082

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.882084
• LogD (pH = 7.4): 2.882084
• Log P: 2.882084
• Molar Refractivity: 67.7917 cm^3
• Polarizability: 25.110739 Å^3
• Polar Surface Area: 39.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120 °C; 118-120°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97%