2-chloro-6-(trifluoromethyl)pyrimidine-4-carboxylic acid

• ChemBase ID: 802375
• Molecular Formular: C6H2ClF3N2O2
• Molecular Mass: 226.5404896
• Monoisotopic Mass: 225.97568965
• SMILES: c1c(nc(nc1C(F)(F)F)Cl)C(=O)O
• Canonical SMILES: Clc1nc(cc(n1)C(F)(F)F)C(=O)O
• InChI: InChI=1S/C6H2ClF3N2O2/c7-5-11-2(4(13)14)1-3(12-5)6(8,9)10/h1H,(H,13,14)
• InChIKey: NRCWKOWKCBXOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
• Synonyms: 2-CHLORO-6-(TRIFLUOROMETHYL)PYRIMIDINE-4-CARBOXYLIC ACID

Database IDs

• CAS Number: 306960-80-5

CALCULATED PROPERTIES

• Acid pKa: 3.4019892
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.17973967
• LogD (pH = 7.4): -1.1369959
• Log P: 2.2654178
• Molar Refractivity: 40.7068 cm^3
• Polarizability: 14.708864 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%