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Tris(2-Chloroethyl) Phosphate
CAS: 115-96-8 | C6H12Cl3O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
115-96-8
Molecular Formula:
C6H12Cl3O4P
Molecular Mass:
285.49 g/mol
Names and Synonyms:
Tris(2-Chloroethyl) Phosphate
Ethanol, 2-chloro-, 1,1′,1′′-phosphate
Ethanol, 2-chloro-, phosphate (3:1)
Celluflex CEF
Tris(β-chloroethyl) phosphate
Tris(2-chloroethyl) phosphate
Tris(chloroethyl) phosphate
Tri(β-chloroethyl) phosphate
Tri(2-chloroethyl) phosphate
Tris(2-chloroethyl) orthophosphate
Niax Flame Retardant 3CF
3CF
Niax 3CF
Disflamoll TCA
Fyrol CEF
Genomoll P
TCEP
Tri(chloroethyl) phosphate
Fyrol CF
CLP
Amgard TCEP
CEF
NSC 3213
Phosphoric acid tris(2-chloroethyl) ester
Roflam E
Identifiers:
SMILES:
O=P(OCCCl)(OCCCl)OCCCl
InChI:
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
Key Properties
Boiling Point
330 °C @ Press: 800 Torr
CAS Common Chemistry
Melting Point
-55 °C
CAS Common Chemistry
Density
1.43 g/cm³
CAS Common Chemistry
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 | 285.49 g/mol | CAS Common Chemistry |
| 285.491 g/mol | RDKit | |
| 283.95387853399995 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.425 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(2-chloroethyl)_phosphate | CAS Common Chemistry |
| Boiling Point | 330 °C @ Press: 800 Torr | CAS Common Chemistry |
| Canonical SMILES | O=P(OCCCl)(OCCCl)OCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HQUQLFOMPYWACS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -55 °C | CAS Common Chemistry |
| Name | Tris(2-chloroethyl) phosphate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.760000000000005 Ų | RDKit |
| LogP | 2.8607000000000014 | RDKit |
| Molar Refractivity | 57.62250000000003 | RDKit |
