4-bromo-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 74725
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: O=Cc1cc(c[nH]1)Br
• Canonical SMILES: Brc1cc([nH]c1)C=O
• InChI: InChI=1S/C5H4BrNO/c6-4-1-5(3-8)7-2-4/h1-3,7H
• InChIKey: RFQYNGQAZZSGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4-bromo-1H-pyrrole-2-carbaldehyde
• Synonyms: 4-Bromo-1H-pyrrole-2-carboxaldehyde; 4-Bromo-1H-pyrrole-2-carboxaldehyde; 4-Bromopyrrole-2-carboxaldehyde; 4-Bromo-2-pyrrolecarboxaldehyde; 4-Bromo-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 931-33-9
• MDL Number: MFCD02179586
• PubChem SID: 162039643
• PubChem CID: 599627

CALCULATED PROPERTIES

• Acid pKa: 12.797984
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.454386
• LogD (pH = 7.4): 1.4543843
• Log P: 1.454386
• Molar Refractivity: 34.9011 cm^3
• Polarizability: 12.9102955 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%

DETAILS

Toronto Research Chemicals - B686860

Twenty-one halo- and cyanopyrroles related to the trail pheromone of A. texana, Methyl 4-Methylpyrrole-2-carboxylate [34402-78-3], were prepared and tested by a faster and more sensitive bioassay than was previously available. Methyl 4-Chloropyrrole-2-car

REFERENCES

• Sonnet, P.E., et al.: Environ, Ent., 2, 851 (1973)