4,5-dichloro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 252896
• Molecular Formular: C5H3Cl2NO2
• Molecular Mass: 179.98882
• Monoisotopic Mass: 178.9540837
• SMILES: c1([nH]c(c(c1)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1[nH]c(cc1Cl)C(=O)O
• InChI: InChI=1S/C5H3Cl2NO2/c6-2-1-3(5(9)10)8-4(2)7/h1,8H,(H,9,10)
• InChIKey: MNMMKOBJLQMWLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: 4,5-dichloro-1H-pyrrole-2-carboxylic acid
• Synonyms: 4,5-dichloro-1H-pyrrole-2-carboxylic acid

Database IDs

• CAS Number: 39209-94-4
• MDL Number: MFCD08691218
• PubChem SID: 164308806
• PubChem CID: 16227494

CALCULATED PROPERTIES

• Acid pKa: 3.5886543
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.35242602
• LogD (pH = 7.4): -1.791459
• Log P: 1.5538139
• Molar Refractivity: 37.5612 cm^3
• Polarizability: 14.421999 Å^3
• Polar Surface Area: 53.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%