4,5,6-trichloro-2-(2-chlorophenyl)pyrimidine

• ChemBase ID: 81086
• Molecular Formular: C10H4Cl4N2
• Molecular Mass: 293.96416
• Monoisotopic Mass: 291.91285886
• SMILES: n1c(c(c(nc1c1c(cccc1)Cl)Cl)Cl)Cl
• Canonical SMILES: Clc1ccccc1c1nc(Cl)c(c(n1)Cl)Cl
• InChI: InChI=1S/C10H4Cl4N2/c11-6-4-2-1-3-5(6)10-15-8(13)7(12)9(14)16-10/h1-4H
• InChIKey: VWMNHQJPJWDGTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6-trichloro-2-(2-chlorophenyl)pyrimidine
• IUPAC Traditional name: 4,5,6-trichloro-2-(2-chlorophenyl)pyrimidine
• Synonyms: 2-(2-Chlorophenyl)-4,5,6-trichloropyrimidine

Database IDs

• MDL Number: MFCD01566162
• PubChem SID: 162068205
• PubChem CID: 626347

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.2416143
• LogD (pH = 7.4): 5.2416143
• Log P: 5.2416143
• Molar Refractivity: 79.4752 cm^3
• Polarizability: 26.62816 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant