2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine

• ChemBase ID: 76175
• Molecular Formular: C12H7Cl6N3O
• Molecular Mass: 421.92148
• Monoisotopic Mass: 418.87202794
• SMILES: O(c1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl)C
• Canonical SMILES: COc1ccc(cc1)c1nc(nc(n1)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl
• InChI: InChI=1S/C12H7Cl6N3O/c1-22-7-4-2-6(3-5-7)8-19-9(11(13,14)15)21-10(20-8)12(16,17)18/h2-5H,1H3
• InChIKey: QRHHZFRCJDAUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
• IUPAC Traditional name: 2-(4-methoxyphenyl)-4,6-bis(trichloromethyl)-1,3,5-triazine
• Synonyms: 4,6-Bis(trichloromethyl)-2-(4-methoxyphenyl)-1,3,5-triazine

Database IDs

• CAS Number: 3584-23-4
• PubChem SID: 162041086
• PubChem CID: 19163

CALCULATED PROPERTIES

• Log P: 6.4929867
• Molar Refractivity: 104.6739 cm^3
• Polarizability: 35.49416 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.4929867
• LogD (pH = 7.4): 6.4929867

PROPERTIES

Safety Information

• Storage Warning: Irritant