2-chloro-4-(trichloromethyl)pyrimidine

• ChemBase ID: 60430
• Molecular Formular: C5H2Cl4N2
• Molecular Mass: 231.89478
• Monoisotopic Mass: 229.89720879
• SMILES: C(c1nc(ncc1)Cl)(Cl)(Cl)Cl
• Canonical SMILES: Clc1nccc(n1)C(Cl)(Cl)Cl
• InChI: InChI=1S/C5H2Cl4N2/c6-4-10-2-1-3(11-4)5(7,8)9/h1-2H
• InChIKey: HHWQGPMDTJANOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(trichloromethyl)pyrimidine
• IUPAC Traditional name: 2-chloro-4-(trichloromethyl)pyrimidine
• Synonyms: 2-Chloro-4-(trichloromethyl)pyrimidine

Database IDs

• MDL Number: MFCD19103388
• PubChem SID: 162026171
• PubChem CID: 10868148

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8420444
• LogD (pH = 7.4): 2.8420444
• Log P: 2.8420444
• Molar Refractivity: 48.327 cm^3
• Polarizability: 18.198938 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false