5-bromo-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 42828
• Molecular Formular: C5H2BrF3N2
• Molecular Mass: 226.9819896
• Monoisotopic Mass: 225.93534473
• SMILES: C(c1ncc(cn1)Br)(F)(F)F
• Canonical SMILES: FC(c1ncc(cn1)Br)(F)F
• InChI: InChI=1S/C5H2BrF3N2/c6-3-1-10-4(11-2-3)5(7,8)9/h1-2H
• InChIKey: GIFDWXWNFKZVEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799557-86-1
• MDL Number: MFCD09754046
• PubChem SID: 162047591
• PubChem CID: 33697963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3911777
• LogD (pH = 7.4): 2.3911777
• Log P: 2.3911777
• Molar Refractivity: 35.9797 cm^3
• Polarizability: 13.256497 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41 - 42 °C; 41-42°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >90%; 95%; 95+%; 98%