trichloro-1,2,4-triazine

• ChemBase ID: 240226
• Molecular Formular: C3Cl3N3
• Molecular Mass: 184.4112
• Monoisotopic Mass: 182.91578006
• SMILES: n1c(c(nnc1Cl)Cl)Cl
• Canonical SMILES: Clc1nnc(c(n1)Cl)Cl
• InChI: InChI=1S/C3Cl3N3/c4-1-2(5)8-9-3(6)7-1
• InChIKey: YHKUFWFVZIIVDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro-1,2,4-triazine
• IUPAC Traditional name: trichloro-1,2,4-triazine
• Synonyms: trichloro-1,2,4-triazine; 3,5,6-TRICHLORO-[1,2,4]TRIAZINE

Database IDs

• CAS Number: 873-41-6
• MDL Number: MFCD09033774
• PubChem SID: 164296136
• PubChem CID: 12262403

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6269596
• LogD (pH = 7.4): 1.6269596
• Log P: 1.6269596
• Molar Refractivity: 39.8164 cm^3
• Polarizability: 13.945222 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 0.95

Product Information

• Purity: 95%; 98%