2-chloro-4-(3-nitrophenyl)-1,3,5-triazine

• ChemBase ID: 53970
• Molecular Formular: C9H5ClN4O2
• Molecular Mass: 236.6146
• Monoisotopic Mass: 236.0101031
• SMILES: n1c(nc(nc1)Cl)c1cc(ccc1)[N+](=O)[O-]
• Canonical SMILES: Clc1ncnc(n1)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C9H5ClN4O2/c10-9-12-5-11-8(13-9)6-2-1-3-7(4-6)14(15)16/h1-5H
• InChIKey: XKTNKDXCEGXHEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
• IUPAC Traditional name: 2-chloro-4-(3-nitrophenyl)-1,3,5-triazine
• Synonyms: 2-Chloro-4-(3-nitro-phenyl)-[1,3,5]triazine

Database IDs

• MDL Number: MFCD11052416
• PubChem SID: 162058733
• PubChem CID: 50998940

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.9261734
• LogD (pH = 7.4): 2.9261734
• Log P: 2.9261734
• Molar Refractivity: 70.756 cm^3
• Polarizability: 21.879631 Å^3
• Polar Surface Area: 84.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%