2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride

• ChemBase ID: 7431
• Molecular Formular: C6HCl2F3N2O
• Molecular Mass: 244.9861496
• Monoisotopic Mass: 243.94180268
• SMILES: c1(cnc(nc1C(F)(F)F)Cl)C(=O)Cl
• Canonical SMILES: Clc1ncc(c(n1)C(F)(F)F)C(=O)Cl
• InChI: InChI=1S/C6HCl2F3N2O/c7-4(14)2-1-12-5(8)13-3(2)6(9,10)11/h1H
• InChIKey: BTRSILVUNQWNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
• IUPAC Traditional name: 2-chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride
• Synonyms: 2-Chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride; 2-Chloro-4-(trifluoromethyl)pyrimidine-5-carbonyl chloride 97%

Database IDs

• CAS Number: 154934-99-3
• MDL Number: MFCD00173789
• PubChem SID: 160970738
• PubChem CID: 2736708

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.412897
• LogD (pH = 7.4): 2.412897
• Log P: 2.412897
• Molar Refractivity: 44.9373 cm^3
• Polarizability: 16.107508 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 54°C/0.15mm

Safety Information

• Storage Warning: Corrosive; MOISTURE SENSITIVE, CORROSIVE
• TSCA Listed: false