4,6-dichloro-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 51445
• Molecular Formular: C5HCl2F3N2
• Molecular Mass: 216.9760496
• Monoisotopic Mass: 215.94688806
• SMILES: c1c(nc(nc1Cl)C(F)(F)F)Cl
• Canonical SMILES: FC(c1nc(Cl)cc(n1)Cl)(F)F
• InChI: InChI=1S/C5HCl2F3N2/c6-2-1-3(7)12-4(11-2)5(8,9)10/h1H
• InChIKey: QFWVAJQVYBRTCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(trifluoromethyl)pyrimidine
• Synonyms: 4,6-Dichloro-2-trifluoromethyl-pyrimidine; 4,6-Dichloro-2-trifluoromethylpyrimidine; 4,6-Dichloro-2-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 705-24-8
• MDL Number: MFCD08436597
• PubChem SID: 162056208
• PubChem CID: 15713197

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3346076
• LogD (pH = 7.4): 3.3346076
• Log P: 3.3346076
• Molar Refractivity: 40.0891 cm^3
• Polarizability: 14.145351 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.52976

Safety Information

• Storage Warning: IRRITANT, AVOID SKIN CONTACT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%; 98%