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Molecule
Tris(2,3-Dibromopropyl) Phosphate
CAS: 126-72-7 · C9H15Br6O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 126-72-7
- Molecular Formula
- C9H15Br6O4P
- Molecular Mass
- 697.61 g/mol
Identifiers
CAS Registry Number
126-72-7
SMILES
O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr
InChI Key
PQYJRMFWJJONBO-UHFFFAOYSA-N
InChI
InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2
Names and Synonyms
- Tris(2,3-Dibromopropyl) Phosphate Systematic Name
- 1-Propanol, 2,3-dibromo-, 1,1′,1′′-phosphate Synonym
- 1-Propanol, 2,3-dibromo-, phosphate (3:1) Synonym
- Phosphoric acid, tris(2,3-dibromopropyl) ester Synonym
- Tris(2,3-dibromopropyl) phosphate Synonym
- FireMaster T 23P Synonym
- T 23P Synonym
- Apex 462-5 Synonym
- FireMaster LV-T 23P Synonym
- Zetofex ZN Synonym
- ES 685 Synonym
- Flammex AP Synonym
- Flammex T 23P Synonym
- Bromkal P 67-6HP Synonym
- Fyrol HB 32 Synonym
- Tris Synonym
- Tris (flame retardant) Synonym
- TDBPP Synonym
- Phoscon PE 60 Synonym
- 3PBR Synonym
- Flammex LV-T 23P Synonym
- Phoscon UF-S Synonym
- FireMaster T 23 Synonym
- Phoscon FR 150 Synonym
- NSC 3240 Synonym
- Unflame 3PB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 697.61 g/mol | CAS Common Chemistry |
| 697.613 g/mol | RDKit | |
| Density | 2.27 g/cm³ | CAS Common Chemistry |
| 2.27 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(2,3-dibromopropyl)_phosphate | CAS Common Chemistry |
| Canonical SMILES | O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C9H15Br6O4P/c10-1-7(13)4-17-20(16,18-5-8(14)2-11)19-6-9(15)3-12/h7-9H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PQYJRMFWJJONBO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 5.5 °C | CAS Common Chemistry |
| Name | Tris | CAS Common Chemistry |
| Tris(2,3-dibromopropyl) phosphate | CAS Common Chemistry | |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 12 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| 44.76 Ų | RDKit | |
| LogP | 5.619500000000003 | RDKit |
| 5.6195 | RDKit | |
| Molar Refractivity | 104.98950000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 691.58081819 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 697.61 g/mol; density = 2.270 g/mL. Edit any field — others recompute live.
