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368-66-1 molecular structure
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tris(trifluoromethyl)-1,3,5-triazine

ChemBase ID: 9731
Molecular Formular: C6F9N3
Molecular Mass: 285.0699288
Monoisotopic Mass: 284.994851
SMILES and InChIs

SMILES:
C(F)(F)(F)c1nc(C(F)(F)F)nc(n1)C(F)(F)F
Canonical SMILES:
FC(c1nc(nc(n1)C(F)(F)F)C(F)(F)F)(F)F
InChI:
InChI=1S/C6F9N3/c7-4(8,9)1-16-2(5(10,11)12)18-3(17-1)6(13,14)15
InChIKey:
LSGBKABSSSIRJF-UHFFFAOYSA-N

Cite this record

CBID:9731 http://www.chembase.cn/molecule-9731.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tris(trifluoromethyl)-1,3,5-triazine
IUPAC Traditional name
tris(trifluoromethyl)-1,3,5-triazine
Synonyms
Tris(trifluoromethyl)-1,3,5-triazine
2,4,6-Tris(trifluoromethyl)-1,3,5-triazine
2,4,6-Tris(trifluoromethyl)-1,3,5-triazine
2,4,6-三(三氟甲基)-1,3,5-三嗪
CAS Number
368-66-1
EC Number
206-709-3
MDL Number
MFCD00042436
Beilstein Number
302339
PubChem SID
160973038
24868092
24887353
PubChem CID
9715

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.6230903  LogD (pH = 7.4) 4.6230903 
Log P 4.6230903  Molar Refractivity 39.4254 cm3
Polarizability 13.230035 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)
Boiling Point
95°C expand Show data source
95-96°C expand Show data source
95-96°C expand Show data source
98.3-98.5 °C/748 mmHg(lit.) expand Show data source
Flash Point
>110°C expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
None expand Show data source
Density
1.596 expand Show data source
1.596 g/mL at 25 °C expand Show data source
Refractive Index
1.322 expand Show data source
1.3220 expand Show data source
1.3231 expand Show data source
n20/D 1.313(lit.) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
XZ2800000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
20/21/22-36/37 expand Show data source
20-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
9-23-26-36/37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H319-H332-H335 expand Show data source
H332-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2810 6.1/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (GC) expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
analytical standard, for mass spectrometry expand Show data source
Empirical Formula (Hill Notation)
C6F9N3 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - PC7920 external link
Mass Spectrometry standard
Sigma Aldrich - 443980 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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