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Tris(2,3-Dibromopropyl) Isocyanurate
CAS: 52434-90-9 | C12H15Br6N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
52434-90-9
Molecular Formula:
C12H15Br6N3O3
Molecular Mass:
728.69 g/mol
Names and Synonyms:
Tris(2,3-Dibromopropyl) Isocyanurate
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2,3-dibromopropyl)-
1,3,5-Tris(2,3-dibromopropyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
Tris(2,3-dibromopropyl) isocyanurate
1,3,5-Tris(2,3-dibromopropyl)-2,4,6-trioxohexahydro-s-triazine
1,3,5-Tris(2,3-dibromopropyl)-2,4,6-trioxohexahydrotriazine
AFR 1002
1,3,5-Tris(2,3-dibromopropyl) isocyanurate
Tri(2,3-dibromopropyl) isocyanurate
TAIC 6B
TBC (fireproofing agent)
TBC
FC 140R
Fire Cut P 660
FCP 660CN
Fire Cut P 660CN
FR 930
M 2937
FCP 660
Pyroguard SR 750
1,3,5-Tris(2,3-dibromopropyl)-1,3,5-triazine-2,4,6-trione
EB 70
1,3,5-Tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione
Identifiers:
SMILES:
O=c1n(CC(Br)CBr)c(=O)n(CC(Br)CBr)c(=O)n1CC(Br)CBr
InChI:
InChI=1S/C12H15Br6N3O3/c13-1-7(16)4-19-10(22)20(5-8(17)2-14)12(24)21(11(19)23)6-9(18)3-15/h7-9H,1-6H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 728.69 g/mol | CAS Common Chemistry |
| 728.6939999999998 g/mol | RDKit | |
| 722.62136394 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=O)N(C(=O)N1CC(Br)CBr)CC(Br)CBr)CC(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C12H15Br6N3O3/c13-1-7(16)4-19-10(22)20(5-8(17)2-14)12(24)21(11(19)23)6-9(18)3-15/h7-9H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NZUPFZNVGSWLQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris(2,3-dibromopropyl) isocyanurate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.0 Ų | RDKit |
| LogP | 2.6469000000000014 | RDKit |
| Molar Refractivity | 118.74900000000004 | RDKit |
