5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 312081
• Molecular Formular: C12H10ClNO
• Molecular Mass: 219.6669
• Monoisotopic Mass: 219.04509163
• SMILES: n1(c(ccc1C=O)c1ccc(cc1)Cl)C
• Canonical SMILES: O=Cc1ccc(n1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO/c1-14-11(8-15)6-7-12(14)9-2-4-10(13)5-3-9/h2-8H,1H3
• InChIKey: DAQYSXUEFNMIPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde
• Synonyms: 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 824961-53-7
• MDL Number: MFCD06438899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0805807
• LogD (pH = 7.4): 3.0805807
• Log P: 3.0805807
• Molar Refractivity: 61.9935 cm^3
• Polarizability: 24.500366 Å^3
• Polar Surface Area: 22.0 Å^2