trichloro(2,4,6-13C3)-1,3,5-triazine

• ChemBase ID: 146627
• Molecular Formular: C3Cl3N3
• Molecular Mass: 187.38916451
• Monoisotopic Mass: 185.92584457
• SMILES: [13c]1(n[13c](n[13c](n1)Cl)Cl)Cl
• Canonical SMILES: Cl[13c]1n[13c](Cl)n[13c](n1)Cl
• InChI: InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1/i1+1,2+1,3+1
• InChIKey: MGNCLNQXLYJVJD-VMIGTVKRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trichloro(2,4,6-^1^3C₃)-1,3,5-triazine
• IUPAC Traditional name: trichloro(2,4,6-^1^3C₃)-1,3,5-triazine
• Synonyms: 2,4,6-Trichloro-1,3,5-triazine-13C3; Cyanuric chloride-13C3; 1,3,5-Trichloro-2,4,6-triazine-13C3; 1,3,5-Trichlorotriazine-13C3; 2,4,6-Trichloro-s-triazine-13C3; 2,4,6-Trichloro-sym-triazine-13C3; 2,4,6-Trichlorotriazine-13C3; Cyanur Chloride-13C3; Cyanuric Chloride-13C3; Cyanuric Trichloride-13C3; Isocyanuric Trichloride-13C3; NSC 3512-13C3; Solgel W 08-13C3; Trichloro-s-triazine-13C3; Trichlorocyanidine-13C3; Zorugeru W 08-13C3; s-Triazine Trichloride-13C3; sym-Trichlorotriazine-13C3; Cyanuric Chloride-13C3; 三聚氯氰-13C3; 2,4,6-三氯-1,3,5-三嗪-13C3

Database IDs

• CAS Number: 286013-07-8
• MDL Number: MFCD00190370
• PubChem SID: 162240821; 24872286
• PubChem CID: 16213356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.581383
• LogD (pH = 7.4): 2.581383
• Log P: 2.581383
• Molar Refractivity: 39.0174 cm^3
• Polarizability: 13.9906645 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Grey Solid
• Melting Point: 145-147 °C(lit.)
• Boiling Point: 190 °C(lit.)
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Highly toxic (T+)
• UN Number: 2670
• German water hazard class: 1
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-22-26-34-43
• Safety Statements: 26-28-36/37/39-45-46-63
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314-H317-H330
• GHS Precautionary statements: P260-P280-P284-P305 + P351 + P338-P310
• RID/ADR: UN 2670 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 187.36 by atom % calculation
• Empirical Formula (Hill Notation): 13C3Cl3N3

DETAILS

Sigma Aldrich - 487570

Packaging
100 mg in glass bottle
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - C987697

A coupling agent used in the immobilization of microorganisms to cellulose and activation of polysaccharides.

REFERENCES

• Okita, W.B. et al.; Biotechnol. Bioeng., 27, 632 (1985)
• Malinauskas, A.A. & Kulys, J. J.; Biotechnol. Bioeng., 20, 769 (1978)