5-chloro-3,6-diphenyl-1,2,4-triazine

• ChemBase ID: 42080
• Molecular Formular: C15H10ClN3
• Molecular Mass: 267.713
• Monoisotopic Mass: 267.05632502
• SMILES: n1c(c(nnc1c1ccccc1)c1ccccc1)Cl
• Canonical SMILES: Clc1nc(nnc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C15H10ClN3/c16-14-13(11-7-3-1-4-8-11)18-19-15(17-14)12-9-5-2-6-10-12/h1-10H
• InChIKey: RMDDWZKDMIUPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3,6-diphenyl-1,2,4-triazine
• IUPAC Traditional name: 5-chloro-3,6-diphenyl-1,2,4-triazine
• Synonyms: 5-Chloro-3,6-diphenyl-1,2,4-triazine

Database IDs

• CAS Number: 94398-27-3
• MDL Number: MFCD08056658
• PubChem SID: 162046843
• PubChem CID: 13321050

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.164098
• LogD (pH = 7.4): 4.164098
• Log P: 4.1640983
• Molar Refractivity: 88.627 cm^3
• Polarizability: 30.88985 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134 °C; 132-134°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%