ethyl 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 38371
• Molecular Formular: C9H6F6N2O2
• Molecular Mass: 288.1465592
• Monoisotopic Mass: 288.03334676
• SMILES: c1(nc(c(cn1)C(=O)OCC)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9H6F6N2O2/c1-2-19-6(18)4-3-16-7(9(13,14)15)17-5(4)8(10,11)12/h3H,2H2,1H3
• InChIKey: SRFVAGSJHJMMME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: 2,4-Bis-(trifluoromethyl)pyrimidine-5-carboxylic acid ethyl ester; 2,4-Bis(trifluoromethyl)-5-(ethoxycarbonyl)pyrimidine; Ethyl 2,4-bis(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 188781-15-9
• MDL Number: MFCD07367385
• PubChem SID: 161001678
• PubChem CID: 10493558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.290122
• LogD (pH = 7.4): 3.290122
• Log P: 3.290122
• Molar Refractivity: 50.7325 cm^3
• Polarizability: 18.04104 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 73-75°C/1mm

Safety Information

• Storage Warning: Harmful/Flammable; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%