methyl 4,5-dichloro-1H-pyrrole-2-carboxylate

• ChemBase ID: 45228
• Molecular Formular: C6H5Cl2NO2
• Molecular Mass: 194.0154
• Monoisotopic Mass: 192.96973377
• SMILES: c1([nH]c(c(c1)Cl)Cl)C(=O)OC
• Canonical SMILES: COC(=O)c1[nH]c(c(c1)Cl)Cl
• InChI: InChI=1S/C6H5Cl2NO2/c1-11-6(10)4-2-3(7)5(8)9-4/h2,9H,1H3
• InChIKey: QDFVSOPGBXZRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: methyl 4,5-dichloro-1H-pyrrole-2-carboxylate
• Synonyms: Methyl 4,5-dichloro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 1197-12-2
• MDL Number: MFCD13193111
• PubChem SID: 162049991
• PubChem CID: 11615336

CALCULATED PROPERTIES

• Acid pKa: 8.393248
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8992211
• LogD (pH = 7.4): 1.8630687
• Log P: 1.899708
• Molar Refractivity: 42.3303 cm^3
• Polarizability: 16.450378 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 164 °C; 163-164°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%