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Molecule
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
Identifiers
CAS Registry Number
115-96-8
SMILES
O=P(OCCCl)(OCCCl)OCCCl
InChI Key
HQUQLFOMPYWACS-UHFFFAOYSA-N
InChI
InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
Names and Synonyms
- Tris(2-Chloroethyl) Phosphate Synonym
- Ethanol, 2-chloro-, 1,1′,1′′-phosphate Synonym
- Ethanol, 2-chloro-, phosphate (3:1) Synonym
- Celluflex CEF Synonym
- Tris(β-chloroethyl) phosphate Synonym
- Tris(2-chloroethyl) phosphate Synonym
- Tris(chloroethyl) phosphate Synonym
- Tri(β-chloroethyl) phosphate Synonym
- Tri(2-chloroethyl) phosphate Synonym
- Tris(2-chloroethyl) orthophosphate Synonym
- Niax Flame Retardant 3CF Synonym
- 3CF Synonym
- Niax 3CF Synonym
- Disflamoll TCA Synonym
- Fyrol CEF Synonym
- Genomoll P Synonym
- TCEP Synonym
- Tri(chloroethyl) phosphate Synonym
- Fyrol CF Synonym
- CLP Synonym
- Amgard TCEP Synonym
- CEF Synonym
- NSC 3213 Synonym
- Phosphoric acid tris(2-chloroethyl) ester Synonym
- Roflam E Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 285.49 g/mol | CAS Common Chemistry |
| 285.491 g/mol | RDKit | |
| 285.482 g/mol | chempirical lib | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.425 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tris(2-chloroethyl)_phosphate | 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 |
| 44.76 Ų | RDKit | |
| LogP | 2.8607000000000014 | RDKit |
| 2.8607 | RDKit | |
| Molar Refractivity | 57.62250000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 283.95387853399995 g/mol | RDKit |
| Boiling Point | 330 °C @ 800 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
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.
External Resources
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MW = 285.49 g/mol; density = 1.430 g/mL. Edit any field — others recompute live.
