4-chloro-2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidine

• ChemBase ID: 45038
• Molecular Formular: C11H7Cl2FN2O
• Molecular Mass: 273.0904832
• Monoisotopic Mass: 271.99194643
• SMILES: c1(nc(c(cn1)OC)Cl)c1c(ccc(c1)Cl)F
• Canonical SMILES: COc1cnc(nc1Cl)c1cc(Cl)ccc1F
• InChI: InChI=1S/C11H7Cl2FN2O/c1-17-9-5-15-11(16-10(9)13)7-4-6(12)2-3-8(7)14/h2-5H,1H3
• InChIKey: HXONUCHQEHIUHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidine
• IUPAC Traditional name: 4-chloro-2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidine
• Synonyms: 4-Chloro-2-(5-chloro-2-fluorophenyl)-5-methoxypyrimidine

Database IDs

• MDL Number: MFCD12827821
• PubChem SID: 162049801
• PubChem CID: 45588343

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.770722
• LogD (pH = 7.4): 3.7707248
• Log P: 3.7707248
• Molar Refractivity: 75.4839 cm^3
• Polarizability: 24.923342 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%