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

• ChemBase ID: 258486
• Molecular Formular: C5H3BrClNO2
• Molecular Mass: 224.43982
• Monoisotopic Mass: 222.90356802
• SMILES: c1([nH]c(c(c1)Br)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1cc(c([nH]1)Cl)Br
• InChI: InChI=1S/C5H3BrClNO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)
• InChIKey: NDXMSHURLVCDLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857815
• PubChem SID: 164314396
• PubChem CID: 39870616

CALCULATED PROPERTIES

• Acid pKa: 3.5934913
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.1830489
• LogD (pH = 7.4): -1.624956
• Log P: 1.718522
• Molar Refractivity: 40.3792 cm^3
• Polarizability: 15.530825 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.329

Product Information

• Purity: 95%