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

• ChemBase ID: 42317
• Molecular Formular: C10H5ClF3N3
• Molecular Mass: 259.6150096
• Monoisotopic Mass: 259.01240952
• SMILES: c1(nc(nc(c1)Cl)c1ccncc1)C(F)(F)F
• Canonical SMILES: Clc1nc(nc(c1)C(F)(F)F)c1ccncc1
• InChI: InChI=1S/C10H5ClF3N3/c11-8-5-7(10(12,13)14)16-9(17-8)6-1-3-15-4-2-6/h1-5H
• InChIKey: BXRCPVMQUNIGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 204394-70-7
• MDL Number: MFCD00140056
• PubChem SID: 162047080
• PubChem CID: 1485989

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2853715
• LogD (pH = 7.4): 3.2872953
• Log P: 3.28732
• Molar Refractivity: 67.4443 cm^3
• Polarizability: 21.088844 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C; 160 - 161 °C; 160-161°C
• Hydrophobicity(logP): 2.043

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%