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

• ChemBase ID: 813870
• Molecular Formular: C8H10FNO2
• Molecular Mass: 171.1689032
• Monoisotopic Mass: 171.06955679
• SMILES: n1(c(cc(c1)F)C(=O)OCC)C
• Canonical SMILES: Cn1cc(cc1C(=O)OCC)F
• InChI: InChI=1S/C8H10FNO2/c1-3-12-8(11)7-4-6(9)5-10(7)2/h4-5H,3H2,1-2H3
• InChIKey: NSVMJJZSKDMKQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-80-9

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6997939
• LogD (pH = 7.4): 1.6997939
• Log P: 1.6997939
• Molar Refractivity: 42.5813 cm^3
• Polarizability: 15.823283 Å^3
• Polar Surface Area: 31.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%