5-bromo-1H-pyrrole-2-carbaldehyde

• ChemBase ID: 292258
• Molecular Formular: C5H4BrNO
• Molecular Mass: 173.99536
• Monoisotopic Mass: 172.94762575
• SMILES: Brc1ccc([nH]1)C=O
• Canonical SMILES: Brc1ccc([nH]1)C=O
• InChI: InChI=1S/C5H4BrNO/c6-5-2-1-4(3-8)7-5/h1-3,7H
• InChIKey: YLPGXCJTAOMPRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-1H-pyrrole-2-carbaldehyde
• IUPAC Traditional name: 5-bromo-1H-pyrrole-2-carbaldehyde
• Synonyms: 5-Bromo-1H-pyrrole-2-carbaldehyde

Database IDs

• CAS Number: 931-34-0
• PubChem SID: 180677789
• PubChem CID: 14226492

CALCULATED PROPERTIES

• Acid pKa: 11.966487
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1547414
• LogD (pH = 7.4): 1.1547312
• Log P: 1.1547415
• Molar Refractivity: 34.6831 cm^3
• Polarizability: 12.9463005 Å^3
• Polar Surface Area: 32.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%