ethyl 2-bromo-6-(trifluoromethyl)pyridine-4-carboxylate

• ChemBase ID: 814203
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: O(C(=O)c1cc(nc(c1)C(F)(F)F)Br)CC
• Canonical SMILES: CCOC(=O)c1cc(Br)nc(c1)C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-2-16-8(15)5-3-6(9(11,12)13)14-7(10)4-5/h3-4H,2H2,1H3
• InChIKey: DHYFRSDNMQBSBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-bromo-6-(trifluoromethyl)pyridine-4-carboxylate
• IUPAC Traditional name: ethyl 2-bromo-6-(trifluoromethyl)pyridine-4-carboxylate
• Synonyms: ethyl 2-bromo-6-(trifluoromethyl)isonicotinate

Database IDs

• CAS Number: 1196152-48-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3538318
• LogD (pH = 7.4): 3.3538318
• Log P: 3.3538318
• Molar Refractivity: 54.7417 cm^3
• Polarizability: 20.263824 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%