2,4-dichloro-6-phenoxy-1,3,5-triazine

• ChemBase ID: 76441
• Molecular Formular: C9H5Cl2N3O
• Molecular Mass: 242.0615
• Monoisotopic Mass: 240.98096716
• SMILES: n1c(nc(nc1Cl)Cl)Oc1ccccc1
• Canonical SMILES: Clc1nc(Oc2ccccc2)nc(n1)Cl
• InChI: InChI=1S/C9H5Cl2N3O/c10-7-12-8(11)14-9(13-7)15-6-4-2-1-3-5-6/h1-5H
• InChIKey: ACMVCGAZNQJQFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-phenoxy-1,3,5-triazine
• IUPAC Traditional name: 2,4-dichloro-6-phenoxy-1,3,5-triazine
• Synonyms: 2,4-Dichloro-6-phenoxy-1,3,5-triazine

Database IDs

• MDL Number: MFCD00458967
• PubChem SID: 162041345
• PubChem CID: 20807

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8519058
• LogD (pH = 7.4): 3.8519058
• Log P: 3.8519058
• Molar Refractivity: 59.7056 cm^3
• Polarizability: 22.09891 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant