1-[2-(4-chlorophenoxy)ethyl]-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 14834
• Molecular Formular: C13H12ClNO2
• Molecular Mass: 249.69288
• Monoisotopic Mass: 249.05565631
• SMILES: n1(c(ccc1)C=O)CCOc1ccc(cc1)Cl
• Canonical SMILES: O=Cc1cccn1CCOc1ccc(cc1)Cl
• InChI: InChI=1S/C13H12ClNO2/c14-11-3-5-13(6-4-11)17-9-8-15-7-1-2-12(15)10-16/h1-7,10H,8-9H2
• InChIKey: LPPOMKDZBVUPHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenoxy)ethyl]-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-[2-(4-chlorophenoxy)ethyl]pyrrole-2-carbaldehyde
• Synonyms: 1-[2-(4-Chloro-phenoxy)-ethyl]-1H-pyrrole-2-carbaldehyde

Database IDs

• MDL Number: MFCD05237190
• PubChem SID: 160978141
• PubChem CID: 1089183

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1574037
• LogD (pH = 7.4): 3.1574037
• Log P: 3.1574037
• Molar Refractivity: 67.532 cm^3
• Polarizability: 25.674908 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false