4,6-dichloro-5-nitro-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 114889
• Molecular Formular: C5Cl2F3N3O2
• Molecular Mass: 261.9736096
• Monoisotopic Mass: 260.93196628
• SMILES: c1(c(nc(nc1Cl)C(F)(F)F)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(Cl)nc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C5Cl2F3N3O2/c6-2-1(13(14)15)3(7)12-4(11-2)5(8,9)10
• InChIKey: YJCAJZCDJPUTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-nitro-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-nitro-2-(trifluoromethyl)pyrimidine
• Synonyms: 4,6-Dichloro-5-nitro-2-(trifluoromethyl)pyrimidine

Database IDs

• CAS Number: 715-46-8
• MDL Number: MFCD08436609
• PubChem SID: 162099701
• PubChem CID: 21400869

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2905004
• LogD (pH = 7.4): 3.2905004
• Log P: 3.2905004
• Molar Refractivity: 47.4138 cm^3
• Polarizability: 16.424156 Å^3
• Polar Surface Area: 71.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.42376

Product Information

• Purity: 95+%