4,5-dichloro-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 804297
• Molecular Formular: C5HCl2F3N2
• Molecular Mass: 216.9760496
• Monoisotopic Mass: 215.94688806
• SMILES: c1(c(ncnc1C(F)(F)F)Cl)Cl
• Canonical SMILES: Clc1ncnc(c1Cl)C(F)(F)F
• InChI: InChI=1S/C5HCl2F3N2/c6-2-3(5(8,9)10)11-1-12-4(2)7/h1H
• InChIKey: OFSXFPPHNGJCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4,5-dichloro-6-(trifluoromethyl)pyrimidine
• Synonyms: 4,5-DICHLORO-6-TRIFLUOROMETHYLPYRIMIDINE

Database IDs

• CAS Number: 141602-36-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.741701
• LogD (pH = 7.4): 2.741701
• Log P: 2.741701
• Molar Refractivity: 38.9949 cm^3
• Polarizability: 14.144707 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%