ethyl 3-fluoro-1H-pyrrole-2-carboxylate

• ChemBase ID: 294571
• Molecular Formular: C7H8FNO2
• Molecular Mass: 157.1423232
• Monoisotopic Mass: 157.05390672
• SMILES: CCOC(=O)c1c(F)cc[nH]1
• Canonical SMILES: CCOC(=O)c1[nH]ccc1F
• InChI: InChI=1S/C7H8FNO2/c1-2-11-7(10)6-5(8)3-4-9-6/h3-4,9H,2H2,1H3
• InChIKey: XKAWEJUJIOUTRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-fluoro-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-fluoro-1H-pyrrole-2-carboxylate
• Synonyms: Ethyl 3-fluoro-1H-pyrrole-2-carboxylate

Database IDs

• CAS Number: 168102-05-4
• MDL Number: MFCD11042605
• PubChem SID: 180680102
• PubChem CID: 10057761

CALCULATED PROPERTIES

• Acid pKa: 10.930395
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4761163
• LogD (pH = 7.4): 1.4759946
• Log P: 1.4761178
• Molar Refractivity: 37.6846 cm^3
• Polarizability: 14.083379 Å^3
• Polar Surface Area: 42.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%