ethyl 4-fluoro-1H-pyrrole-2-carboxylate

• ChemBase ID: 813869
• Molecular Formular: C7H8FNO2
• Molecular Mass: 157.1423232
• Monoisotopic Mass: 157.05390672
• SMILES: [nH]1c(cc(c1)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(c[nH]1)F
• InChI: InChI=1S/C7H8FNO2/c1-2-11-7(10)6-3-5(8)4-9-6/h3-4,9H,2H2,1H3
• InChIKey: MHVQZCNJGUMAIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-fluoro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 4-fluoro-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 4-fluoro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 1093873-80-3

CALCULATED PROPERTIES

• Acid pKa: 10.5019245
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4761138
• LogD (pH = 7.4): 1.4757874
• Log P: 1.4761178
• Molar Refractivity: 37.6846 cm^3
• Polarizability: 14.083167 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%