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108-77-0 molecular structure
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trichloro-1,3,5-triazine

ChemBase ID: 103146
Molecular Formular: C3Cl3N3
Molecular Mass: 184.4112
Monoisotopic Mass: 182.91578006
SMILES and InChIs

SMILES:
Clc1nc(Cl)nc(Cl)n1
Canonical SMILES:
Clc1nc(Cl)nc(n1)Cl
InChI:
InChI=1S/C3Cl3N3/c4-1-7-2(5)9-3(6)8-1
InChIKey:
MGNCLNQXLYJVJD-UHFFFAOYSA-N

Cite this record

CBID:103146 http://www.chembase.cn/molecule-103146.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
trichloro-1,3,5-triazine
IUPAC Traditional name
cyanuric chloride
Synonyms
2,4,6-trichloro-1,3,5-triazine
Trichlorotriazine
s-Triazine trichloride
Cyanuryl chloride
Cyanuric chloride
2,4,6-Trichloro-1,3,5-triazine
CYANURIC CHLORIDE
TCT
2,4,6-三氯-1,3,5-三嗪
三聚氯氰
CAS Number
108-77-0
EC Number
203-614-9
MDL Number
MFCD00006046
Beilstein Number
124246
PubChem SID
24857235
162090622
24893171
PubChem CID
7954
CHEBI ID
58964
Chemspider ID
7666
Wikipedia Title
Cyanuric_chloride

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.581383  LogD (pH = 7.4) 2.581383 
Log P 2.581383  Molar Refractivity 39.0174 cm3
Polarizability 13.9906645 Å3 Polar Surface Area 38.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
hydrolyzes in water expand Show data source
soluble in organic solvents expand Show data source
Apperance
White powder expand Show data source
Melting Point
145 - 146 °C expand Show data source
145.0-147.0 °C expand Show data source
145-147 °C expand Show data source
145-147 °C(lit.) expand Show data source
145-149°C expand Show data source
154°C expand Show data source
Boiling Point
190 °C(lit.) expand Show data source
192°C expand Show data source
192-194°C expand Show data source
193 °C at 1013 hPa expand Show data source
Flash Point
>190°C(374°F) expand Show data source
Non-flammable expand Show data source
Density
1.32 g/cm3 expand Show data source
1.92 g/cm3 at 20 °C expand Show data source
1.920 expand Show data source
Vapor Pressure
0.06 mm Hg at 20 °C, 2.25 mm Hg at 70 °C expand Show data source
0.8 mmHg ( 62.2 °C) expand Show data source
Vapor Density
6.3 (air = 1) expand Show data source
6.36 (vs air) expand Show data source
Odor
pungent expand Show data source
Storage Condition
2-8°C, Desiccate expand Show data source
Storage Warning
Moisture Sensitive expand Show data source
RTECS
XZ1400000 expand Show data source
European Hazard Symbols
Corrosive (C) expand Show data source
Harmful (Xn) expand Show data source
Highly toxic Highly toxic (T+) expand Show data source
Very toxic (T+) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
2670 expand Show data source
UN2670 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
14-22-26-34-43 expand Show data source
R:36/37/38 expand Show data source
R14, R22, R26, R34, R43 expand Show data source
Safety Statements
1/2-26-28-36/37/39-45-46-63 expand Show data source
26-28-36/37/39-45-46-63 expand Show data source
S:28 expand Show data source
S1/2, S26, S28, S36/37/39, S45, S46, S63 expand Show data source
EU Classification
C10 expand Show data source
EU Hazard Identification Number
8B expand Show data source
Emergency Response Guidebook(ERG) Number
157 expand Show data source
TSCA Listed
expand Show data source
EU Index
613-009-00-5 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
0
3
1
W
expand Show data source
LD50
485 mg/kg (rat, oral) expand Show data source
GHS Hazard statements
H302-H314-H317-H330 expand Show data source
H330-H302-H317-H314 expand Show data source
GHS Precautionary statements
P260-P280-P284-P305 + P351 + P338-P310 expand Show data source
P260-P303+P361+P353-P304+P340-P305+P351+P338-P320-P330-P405-P501A expand Show data source
Personal Protective Equipment
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 expand Show data source
RID/ADR
UN 2670 8/PG 2 expand Show data source
Supplemental Hazard Statements
Reacts violently with water. expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
≥99.5% (w/w) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Lonza quality expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C3Cl3N3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150742 external link
Reagent for detection of glycine in the presence of other amino acids. Also reacts with cellulose to immobilize DNA.
Sigma Aldrich - 690740 external link
Packaging
1 kg in glass bottle
25 kg in steel drum
Sigma Aldrich - C95501 external link
Packaging
1 kg in glass bottle
5, 250 g in glass bottle
Application
Reagent for the conversion of alcohols to chlorides and for the immobilization of microorganisms and enzymes.1
Sigma Aldrich - 28620 external link
Other Notes
Coupling agent in the immobilization of microorganisms and enzymes1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Biagioni, S., et al., Anal. Biochem. , 89 : 616 (1978).
  • • Effects deoxygenation of diaryl sulfoxides. Alkyl sulfoxides undergo ɑ-chlorination, which can be avoided by using cyanuric fluoride: Synthesis, 221 (1980).
  • • For a brief feature on uses of the reagent in synthesis, see: Synlett, 2156 (2006).
  • • In the presence of triethylamine, carboxylic acids are converted to their acid chlorides, allowing in situ formation of esters, amides and peptides: Tetrahedron Lett., 20, 3037 (1979). Similarly, sulfonic acids are converted to sulfonyl chlorides: Tetrahedron Lett., 44, 1499 (2003). ω-Hydroxy acids are converted to their lactones: Tetrahedron Lett., 21, 1893 (1980). Mild reagent in ?-lactam synthesis: Synthesis, 209 (1981). Carboxylic acids, including N-Boc, -Fmoc and -Cbz amino acids have been converted to alcohols in good yield by activation with cyanuric chloride and N-methylmorpholine (NMM), followed by reduction with aqueous NaBH4: Tetrahedron Lett., 40, 4395 (1999). Hydroxamic acids can also be prepared in a simple one-flask method using hydroxylamine hydrochloride in the presennce of NMM and DMAP: Org. Lett., 5, 2715 (2003).
  • • For use, in combination with DMSO, in a mild and efficient alternative to the Swern oxidation of alcohols to aldehydes or ketones, see: J. Org. Chem., 66,7907 (2001).
  • • Reagent for dehydration of aldoximes: J. Chem. Soc., Chem. Commun., 1226 (1972), and primary carboxamides: Synthesis, 657 (1980) to nitriles. The Vilsmeier-type complex with DMF also converts aldoximes cleanly to nitriles; ketoximes undergo the Beckmann rearrangement at room temperature in high yield: J. Org. Chem., 67, 6272 (2002). The complex converts primary and secondary alcohols to alkyl chlorides in high yield; addition of NaBr affords mainly the alkyl bromide: Org. Lett., 4, 553 (2002); whereas with 4 eq. of LiF, primary alcohols are selectively formylated, providing a mild and convenient method for their protection: J. Org. Chem., 67, 5152 (2002).
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PATENTS

PATENTS

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INTERNET

INTERNET

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