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Molecule
Tris(2,3-Dibromopropyl) Isocyanurate
CAS: 52434-90-9 · C12H15Br6N3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52434-90-9
- Molecular Formula
- C12H15Br6N3O3
- Molecular Mass
- 728.69 g/mol
Identifiers
CAS Registry Number
52434-90-9
SMILES
O=c1n(CC(Br)CBr)c(=O)n(CC(Br)CBr)c(=O)n1CC(Br)CBr
InChI Key
NZUPFZNVGSWLQC-UHFFFAOYSA-N
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
Names and Synonyms
- Tris(2,3-Dibromopropyl) Isocyanurate Systematic Name
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2,3-dibromopropyl)- Synonym
- 1,3,5-Tris(2,3-dibromopropyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione Synonym
- Tris(2,3-dibromopropyl) isocyanurate Synonym
- 1,3,5-Tris(2,3-dibromopropyl)-2,4,6-trioxohexahydro-s-triazine Synonym
- 1,3,5-Tris(2,3-dibromopropyl)-2,4,6-trioxohexahydrotriazine Synonym
- AFR 1002 Synonym
- 1,3,5-Tris(2,3-dibromopropyl) isocyanurate Synonym
- Tri(2,3-dibromopropyl) isocyanurate Synonym
- TAIC 6B Synonym
- TBC (fireproofing agent) Synonym
- TBC Synonym
- FC 140R Synonym
- Fire Cut P 660 Synonym
- FCP 660CN Synonym
- Fire Cut P 660CN Synonym
- FR 930 Synonym
- M 2937 Synonym
- FCP 660 Synonym
- Pyroguard SR 750 Synonym
- 1,3,5-Tris(2,3-dibromopropyl)-1,3,5-triazine-2,4,6-trione Synonym
- EB 70 Synonym
- 1,3,5-Tris(2,3-dibromopropyl)-1,3,5-triazinane-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 728.69 g/mol | CAS Common Chemistry |
| 728.6939999999998 g/mol | RDKit | |
| 728.694 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 |
| 3 | 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 |
| 2.6469 | RDKit | |
| Molar Refractivity | 118.74900000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 722.62136394 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 728.69 g/mol. Edit any field — others recompute live.
