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Molecule
ID:9731
Structure
Similarity
Functional Group
Text
General Information
Structure
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Molecular Formula
C₆F₉N₃
Molecular Mass
285.0699288
Exact Mass
284.994851
Charge
0
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
Canonic Smiles
FC(c1nc(nc(n1)C(F)(F)F)C(F)(F)F)(F)F
Isomeric Smiles
C(F)(F)(F)c1nc(C(F)(F)F)nc(n1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.6230903
LogD (pH = 7.4)
4.6230903
Log P
4.6230903
Molar Refractivity
39.4254
Polarizability
13.230035
Polar Surface Area
38.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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Quote
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General Information
Calculated Properties
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RDKit
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Academic Data
Names and Identifiers
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Synonyms
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IUPAC name
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IUPAC Traditional name
Registration numbers
Properties
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Safety Information
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Physical Property
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Product Information
Related Proteins
Molecular Spectra
Molecule Details
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Apollo Scientific
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Sigma Aldrich
References
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PubChem Literature
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From Data Sources
Bioactivity
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PubChem BioAssay
Data Source
Commercial Catalog
Apollo Scientific
PC7920
Matrix Scientific
006183
Sigma Aldrich
443980
80286
Alfa Aesar
B22001
Academic Data
PubChem
9715
Names and Identifiers
Synonyms
2,4,6-Tris(trifluoromethyl)-1,3,5-triazine
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
IUPAC name
tris(trifluoromethyl)-1,3,5-triazine
IUPAC Traditional name
tris(trifluoromethyl)-1,3,5-triazine
Registration numbers
MDL Number
MFCD00042436
Beilstein Number
302339
PubChem SID
24887353
24868092
160973038
CAS Number
368-66-1
EC Number
206-709-3
PubChem CID
9715
Molecule Details
Apollo Scientific
PC7920
Mass Spectrometry standard
Sigma Aldrich
443980
Packaging
5 g in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
MDL Number
•
Beilstein Number
•
PubChem SID
•
CAS Number
•
EC Number
•
PubChem CID
Properties
Safety Information
MSDS Link
Download link
Source
Download link
Source
Download link
Source
TSCA Listed
false
Source
否
Source
Storage Warning
IRRITANT
Source
Irritant
Source
European Hazard Symbols
Harmful (Xn)
Source
Harmful (X)
German water hazard class
3
Source
GHS Pictograms
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
Source
GHS Signal Word
Warning
Source
Packing Group
2
Source
GHS Hazard statements
H302
-
H312
-
H319
-
H332
-
H335
Source
H332
-
H315
-
H319
-
H335
Source
Safety Statements
26
-
36
Source
9
-
23
-
26
-
36/37
Source
Risk Statements
20/21/22
-
36/37
Source
20
-
36/37/38
Source
RTECS
XZ2800000
Source
RID/ADR
UN 2810 6.1/PG 2
Source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Hazard Class
6.1
Source
UN Number
2810
Source
GHS Precautionary statements
P261
-
P280
-
P305+P351+P338
Source
P261
-
P305+P351+P338
-
P302+P352
-
P321
-
P405
-P501A
Source
Storage Temperature
2-8°C
Source
Physical Property
Refractive Index
1.3231
Source
1.322
Source
n20/D 1.313(lit.)
Source
1.3220
Source
Boiling Point
95°C
Source
95-96°C
Source
98.3-98.5 °C/748 mmHg(lit.)
Source
95-96°C
Source
1.596
Source
1.596 g/mL at 25 °C
Source
>110°C
Source
235.4 °F
Source
113 °C
Source
None
Source
Product Information
Purity
99%
Source
97%
Source
≥98.5% (GC)
Source
98%
Source
Empirical Formula (Hill Notation)
C6F9N3
Source
Grade
analytical standard, for mass spectrometry
Source
Source
Density
Flash Point
Harmful (Xn)