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

• ChemBase ID: 95765
• Molecular Formular: C8H6ClF3N2O2
• Molecular Mass: 254.5936496
• Monoisotopic Mass: 254.00698978
• SMILES: n1c(c(cnc1Cl)C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)Cl
• InChI: InChI=1S/C8H6ClF3N2O2/c1-2-16-6(15)4-3-13-7(9)14-5(4)8(10,11)12/h3H,2H2,1H3
• InChIKey: UDDSDBJYAMHCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: 2-Chloro-5-(ethoxycarbonyl)-4-(trifluoromethyl)pyrimidine; 2-Chloro-5-(ethoxycarbonyl)-4-(trifluoromethyl)-1,3-diazine; Ethyl 2-chloro-4-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 187035-79-6
• MDL Number: MFCD01312372
• PubChem SID: 162082414
• PubChem CID: 2780355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5822694
• LogD (pH = 7.4): 2.5822694
• Log P: 2.5822694
• Molar Refractivity: 50.5965 cm^3
• Polarizability: 18.417995 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.45

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 98%