5-bromo-4-chloro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 258485
• Molecular Formular: C5H3BrClNO2
• Molecular Mass: 224.43982
• Monoisotopic Mass: 222.90356802
• SMILES: c1([nH]c(c(c1)Cl)Br)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c([nH]1)Br)Cl
• InChI: InChI=1S/C5H3BrClNO2/c6-4-2(7)1-3(8-4)5(9)10/h1,8H,(H,9,10)
• InChIKey: NMXKEDBJXDSNMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 5-bromo-4-chloro-1H-pyrrole-2-carboxylic acid
• Synonyms: 5-bromo-4-chloro-1H-pyrrole-2-carboxylic acid

Database IDs

• MDL Number: MFCD11857814
• PubChem SID: 164314395
• PubChem CID: 39870612

CALCULATED PROPERTIES

• Acid pKa: 3.5781484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.21254921
• LogD (pH = 7.4): -1.6462702
• Log P: 1.7038667
• Molar Refractivity: 40.1601 cm^3
• Polarizability: 15.55794 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 168 - 170°C
• Hydrophobicity(logP): 2.329

Product Information

• Purity: 95%