2-N,4-N,6-N-trichloro-1,3,5-triazine-2,4,6-triamine

• ChemBase ID: 138422
• Molecular Formular: C3H3Cl3N6
• Molecular Mass: 229.45512
• Monoisotopic Mass: 227.94847717
• SMILES: c1(nc(nc(n1)NCl)NCl)NCl
• Canonical SMILES: ClNc1nc(NCl)nc(n1)NCl
• InChI: InChI=1S/C3H3Cl3N6/c4-10-1-7-2(11-5)9-3(8-1)12-6/h(H3,7,8,9,10,11,12)
• InChIKey: KEPNSIARSTUPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-N,4-N,6-N-trichloro-1,3,5-triazine-2,4,6-triamine
• IUPAC Traditional name: 2-N,4-N,6-N-trichloro-1,3,5-triazine-2,4,6-triamine
• Synonyms: 2,4,6-Tris(chloroamino)-1,3,5-triazine; N2,N4,N6-Trichloro-2,4,6-triamino-1,3,5-triazine; Trichloromelamine; 2,4,6-三(氯氨基)-1,3,5-三嗪; N2,N4,N6-三氯-2,4,6-三氨基-1,3,5-三嗪; 三氯三聚氰胺

Database IDs

• CAS Number: 7673-09-8
• EC Number: 231-648-4
• MDL Number: MFCD00006047
• Beilstein Number: 524508
• PubChem SID: 162232678; 24846728
• PubChem CID: 24322

CALCULATED PROPERTIES

• Acid pKa: 8.58502
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.710799
• LogD (pH = 7.4): 2.6861746
• Log P: 2.7130888
• Molar Refractivity: 54.0363 cm^3
• Polarizability: 17.039682 Å^3
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300 °C(lit.)

Safety Information

• RTECS: XZ1575000
• European Hazard Symbols: Oxidising (O); Harmful (Xn)
• UN Number: 1479
• German water hazard class: 3
• Hazard Class: 5.1
• Packing Group: 2
• Risk Statements: 8-22-36/37/38
• Safety Statements: 17-26-36
• GHS Pictograms: GHS03; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H272-H302-H315-H319-H335
• GHS Precautionary statements: P220-P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1479 5.1/PG 2

Product Information

• Purity: ≥98.0% (AT); 98%
• Grade: purum
• Empirical Formula (Hill Notation): C3H3Cl3N6