2,4-dichloro-6-(4-chlorophenoxy)-1,3,5-triazine

• ChemBase ID: 78938
• Molecular Formular: C9H4Cl3N3O
• Molecular Mass: 276.50656
• Monoisotopic Mass: 274.9419948
• SMILES: n1c(nc(nc1Cl)Cl)Oc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Oc1nc(Cl)nc(n1)Cl
• InChI: InChI=1S/C9H4Cl3N3O/c10-5-1-3-6(4-2-5)16-9-14-7(11)13-8(12)15-9/h1-4H
• InChIKey: PCFINNFBQJCQRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-(4-chlorophenoxy)-1,3,5-triazine
• IUPAC Traditional name: 2,4-dichloro-6-(4-chlorophenoxy)-1,3,5-triazine
• Synonyms: 2,4-dichloro-6-(4-chlorophenoxy)-1,3,5-triazine

Database IDs

• MDL Number: MFCD00117217
• PubChem SID: 162043701
• PubChem CID: 35628

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4559507
• LogD (pH = 7.4): 4.4559507
• Log P: 4.4559507
• Molar Refractivity: 64.5104 cm^3
• Polarizability: 24.044708 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true