5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 98837
• Molecular Formular: C5HBrClF3N2
• Molecular Mass: 261.4270496
• Monoisotopic Mass: 259.89637238
• SMILES: n1c(nc(c(c1)Br)C(F)(F)F)Cl
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)Br
• InChI: InChI=1S/C5HBrClF3N2/c6-2-1-11-4(7)12-3(2)5(8,9)10/h1H
• InChIKey: VTIPESROQQNDJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-bromo-2-chloro-4-(trifluoromethyl)pyrimidine
• Synonyms: 5-Bromo-2-chloro-4-(trifluoromethyl)pyrimidine; 5-Bromo-2-chloro-4-(trifluoromethyl)-1,3-diazine

Database IDs

• CAS Number: 785777-92-6
• MDL Number: MFCD13176600
• PubChem SID: 162085192
• PubChem CID: 11425490

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9907372
• LogD (pH = 7.4): 2.9907372
• Log P: 2.9907372
• Molar Refractivity: 41.4454 cm^3
• Polarizability: 15.378446 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -6 to -5°C
• Boiling Point: 53-54°C/5mm
• Density: 1.879

Safety Information

• Storage Warning: Irritant/Light Sensitive

Product Information

• Purity: 95+%; 98%