ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate

• ChemBase ID: 802810
• Molecular Formular: C9H7BrF3NO2
• Molecular Mass: 298.0565896
• Monoisotopic Mass: 296.96122513
• SMILES: n1c(c(cc(c1)Br)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cc(Br)cnc1C(F)(F)F
• InChI: InChI=1S/C9H7BrF3NO2/c1-2-16-8(15)6-3-5(10)4-14-7(6)9(11,12)13/h3-4H,2H2,1H3
• InChIKey: YEAIEMZSNDSLHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-2-(trifluoromethyl)pyridine-3-carboxylate
• Synonyms: ETHYL 5-BROMO-2-(TRIFLUOROMETHYL)PYRIDINE-3-CARBOXYLATE

Database IDs

• CAS Number: 1196153-48-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1483097
• LogD (pH = 7.4): 3.1483097
• Log P: 3.1483097
• Molar Refractivity: 53.8995 cm^3
• Polarizability: 20.220684 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%