4-chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine

• ChemBase ID: 7549
• Molecular Formular: C7H6ClF3N2
• Molecular Mass: 210.5841496
• Monoisotopic Mass: 210.01716054
• SMILES: c1(nc(nc(c1C)Cl)C(F)(F)F)C
• Canonical SMILES: Cc1nc(nc(c1C)Cl)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c1-3-4(2)12-6(7(9,10)11)13-5(3)8/h1-2H3
• InChIKey: QKXBEKRDGUZIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 4-chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine
• Synonyms: 4-chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine; 4-Chloro-5,6-dimethyl-2-(trifluoromethyl)-pyrimidine; 4-Chloro-5,6-dimethyl-2-(trifluoromethyl)pyrimidine 97%

Database IDs

• CAS Number: 175277-32-4
• MDL Number: MFCD00126659
• PubChem SID: 160970856
• PubChem CID: 2736503

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1775544
• LogD (pH = 7.4): 3.1775544
• Log P: 3.1775544
• Molar Refractivity: 43.8557 cm^3
• Polarizability: 15.451343 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 69°C/1.7mm

Safety Information

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

Product Information

• Purity: 97%; 98%