5-bromo-4-chloro-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 43607
• Molecular Formular: C5HBrClF3N2
• Molecular Mass: 261.4270496
• Monoisotopic Mass: 259.89637238
• SMILES: c1(c(c(ncn1)Cl)Br)C(F)(F)F
• Canonical SMILES: Clc1ncnc(c1Br)C(F)(F)F
• InChI: InChI=1S/C5HBrClF3N2/c6-2-3(5(8,9)10)11-1-12-4(2)7/h1H
• InChIKey: JFRNHGWPQJPTCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-chloro-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 5-bromo-4-chloro-6-(trifluoromethyl)pyrimidine
• Synonyms: 5-Bromo-4-chloro-6-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 425392-76-3
• MDL Number: MFCD09909762
• PubChem SID: 162048370
• PubChem CID: 11536250

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9064088
• LogD (pH = 7.4): 2.9064088
• Log P: 2.9064088
• Molar Refractivity: 41.8129 cm^3
• Polarizability: 15.343074 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -2 to 0°C; Oil
• Boiling Point: 44-45°C/5mm
• Density: 1.92

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: >95%; >97%; 98%