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

• ChemBase ID: 86114
• Molecular Formular: C11H8ClNO
• Molecular Mass: 205.64032
• Monoisotopic Mass: 205.02944156
• SMILES: n1(c2ccc(cc2)Cl)c(ccc1)C=O
• Canonical SMILES: O=Cc1cccn1c1ccc(cc1)Cl
• InChI: InChI=1S/C11H8ClNO/c12-9-3-5-10(6-4-9)13-7-1-2-11(13)8-14/h1-8H
• InChIKey: NNQOVJLQFYROBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 1-(4-chlorophenyl)pyrrole-2-carbaldehyde
• Synonyms: 1-(4-Chlorophenyl)-1H-pyrrole-2-carboxaldehyde; 1-(4-chlorophenyl)-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 37560-50-2
• MDL Number: MFCD00174283
• PubChem SID: 162073230
• PubChem CID: 737212

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.1713126
• LogD (pH = 7.4): 3.1713126
• Log P: 3.1713126
• Molar Refractivity: 67.0767 cm^3
• Polarizability: 22.053606 Å^3
• Polar Surface Area: 22.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%; TECH