2-bromo-5-(trifluoromethyl)pyrimidine

• ChemBase ID: 66220
• Molecular Formular: C5H2BrF3N2
• Molecular Mass: 226.9819896
• Monoisotopic Mass: 225.93534473
• SMILES: c1(ncc(cn1)C(F)(F)F)Br
• Canonical SMILES: FC(c1cnc(nc1)Br)(F)F
• InChI: InChI=1S/C5H2BrF3N2/c6-4-10-1-3(2-11-4)5(7,8)9/h1-2H
• InChIKey: FEAGCADVLQYESC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-bromo-5-(trifluoromethyl)pyrimidine
• Synonyms: 2-Bromo-5-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 69034-09-9
• MDL Number: MFCD14702304
• PubChem SID: 162031959
• PubChem CID: 20292629

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9861871
• LogD (pH = 7.4): 1.9861871
• Log P: 1.9861871
• Molar Refractivity: 36.7935 cm^3
• Polarizability: 13.335765 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%