ethyl 2-(5-bromopyridin-2-yl)-2,2-difluoroacetate

• ChemBase ID: 814497
• Molecular Formular: C9H8BrF2NO2
• Molecular Mass: 280.0661264
• Monoisotopic Mass: 278.97064694
• SMILES: O(C(=O)C(F)(F)c1ncc(cc1)Br)CC
• Canonical SMILES: CCOC(=O)C(c1ccc(cn1)Br)(F)F
• InChI: InChI=1S/C9H8BrF2NO2/c1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7/h3-5H,2H2,1H3
• InChIKey: CCNNVRZLXOPTID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(5-bromopyridin-2-yl)-2,2-difluoroacetate
• IUPAC Traditional name: ethyl 2-(5-bromopyridin-2-yl)-2,2-difluoroacetate
• Synonyms: ethyl 2-(5-bromopyridin-2-yl)-2,2-difluoroacetate

Database IDs

• CAS Number: 294181-95-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8186312
• LogD (pH = 7.4): 2.818635
• Log P: 2.818635
• Molar Refractivity: 52.096 cm^3
• Polarizability: 20.268497 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%