ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 8389
• Molecular Formular: C8H6ClF3N2O2
• Molecular Mass: 254.5936496
• Monoisotopic Mass: 254.00698978
• SMILES: c1nc(nc(c1C(=O)OCC)Cl)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1Cl)C(F)(F)F
• InChI: InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(8(10,11)12)14-5(4)9/h3H,2H2,1H3
• InChIKey: DSULCDCBENGHAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate 97%; Ethyl 4-chloro-2-(trifluoromethyl)pyrimidine-5-carboxylate; Ethyl 4-chloro-2-trifluoromethylpyrimidine-5-carboxylate

Database IDs

• CAS Number: 720-01-4
• MDL Number: MFCD00173897
• PubChem SID: 160971696
• PubChem CID: 2737166

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.882273
• LogD (pH = 7.4): 2.882273
• Log P: 2.882273
• Molar Refractivity: 50.9969 cm^3
• Polarizability: 18.381706 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 41-42°C
• Boiling Point: 95°C/0.3mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%