4-chloro-2-(pyrimidin-2-yl)-6-(trifluoromethyl)pyrimidine

• ChemBase ID: 51883
• Molecular Formular: C9H4ClF3N4
• Molecular Mass: 260.6030696
• Monoisotopic Mass: 260.00765849
• SMILES: c1(nc(cc(n1)C(F)(F)F)Cl)c1ncccn1
• Canonical SMILES: Clc1nc(nc(c1)C(F)(F)F)c1ncccn1
• InChI: InChI=1S/C9H4ClF3N4/c10-6-4-5(9(11,12)13)16-8(17-6)7-14-2-1-3-15-7/h1-4H
• InChIKey: MZURRYBOMZXPPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(pyrimidin-2-yl)-6-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-2-(pyrimidin-2-yl)-6-(trifluoromethyl)pyrimidine
• Synonyms: 4-chloro-2-(pyrimidin-2-yl)-6-(trifluoromethyl)pyrimidine; 4-Chloro-2-(pyrimidin-2-yl)-6-(trifluoromethyl)-pyrimidine

Database IDs

• MDL Number: MFCD16890136
• PubChem SID: 162056646
• PubChem CID: 22732391

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2939417
• LogD (pH = 7.4): 3.293942
• Log P: 3.293942
• Molar Refractivity: 76.5404 cm^3
• Polarizability: 19.741571 Å^3
• Polar Surface Area: 51.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 89 °C; 88-89°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%