4,5-dibromo-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 90008
• Molecular Formular: C5H3Br2NO
• Molecular Mass: 252.89142
• Monoisotopic Mass: 250.85813772
• SMILES: [nH]1c(c(cc1C=O)Br)Br
• Canonical SMILES: O=Cc1[nH]c(c(c1)Br)Br
• InChI: InChI=1S/C5H3Br2NO/c6-4-1-3(2-9)8-5(4)7/h1-2,8H
• InChIKey: IJBMHOCPMBSRPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dibromo-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 4,5-dibromo-1H-pyrrole-2-carbaldehyde
• Synonyms: 4,5-Dibromo-1H-pyrrole-2-carbaldehyde; 4,5-Dibromo-1H-pyrrole-2-carboxaldehyde 97%; 4,5-DIBROMO-1H-PYRROLE-2-CARBOXALDEHYDE

Database IDs

• CAS Number: 932-82-1
• MDL Number: MFCD07363813
• PubChem SID: 162076863
• PubChem CID: 7213145

CALCULATED PROPERTIES

• Acid pKa: 10.557388
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9234908
• LogD (pH = 7.4): 1.923229
• Log P: 1.9234941
• Molar Refractivity: 42.3059 cm^3
• Polarizability: 16.129704 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144-148°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 98%