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

• ChemBase ID: 40968
• Molecular Formular: C10H5ClF3N3
• Molecular Mass: 259.6150096
• Monoisotopic Mass: 259.01240952
• SMILES: c1(ccccn1)c1nc(cc(n1)Cl)C(F)(F)F
• Canonical SMILES: Clc1nc(nc(c1)C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C10H5ClF3N3/c11-8-5-7(10(12,13)14)16-9(17-8)6-3-1-2-4-15-6/h1-5H
• InChIKey: NPRHEFXGFBGECS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 438249-84-4; 438249-84-4
• MDL Number: MFCD11100198
• PubChem SID: 162045731
• PubChem CID: 11311500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6743958
• LogD (pH = 7.4): 3.6744328
• Log P: 3.6744332
• Molar Refractivity: 67.0723 cm^3
• Polarizability: 21.096659 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 46 - 47 °C; 46-47°C
• Hydrophobicity(logP): 2.253

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%