2-bromo-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 69242
• Molecular Formular: C5H2BrF3N2
• Molecular Mass: 226.9819896
• Monoisotopic Mass: 225.93534473
• SMILES: c1(nc(ccn1)C(F)(F)F)Br
• Canonical SMILES: Brc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2BrF3N2/c6-4-10-2-1-3(11-4)5(7,8)9/h1-2H
• InChIKey: RHCZXIKKGYOYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-bromo-4-(trifluoromethyl)pyrimidine
• Synonyms: 2-Bromo-4-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 785777-87-9
• MDL Number: MFCD09802248
• PubChem SID: 162034970
• PubChem CID: 11436086

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3720374
• LogD (pH = 7.4): 2.3720374
• Log P: 2.3720374
• Molar Refractivity: 36.4215 cm^3
• Polarizability: 13.337814 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.514

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%