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Tris(2-Chloroethyl) Phosphite
CAS: 140-08-9 | C6H12Cl3O3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
140-08-9
Molecular Formula:
C6H12Cl3O3P
Molecular Mass:
269.49 g/mol
Names and Synonyms:
Tris(2-Chloroethyl) Phosphite
Ethanol, 2-chloro-, 1,1′,1′′-phosphite
Ethanol, 2-chloro-, phosphite (3:1)
Ethanol, 2-chloro-, phosphite
Tris(β-chloroethyl) phosphite
Tris(2-chloroethyl) phosphite
Tris(chloroethyl) phosphite
Phosphorous acid, tris(2-chloroethyl) ester
CLP 1
Tri(2-chloroethyl) phosphite
NSC 6514
Identifiers:
SMILES:
ClCCOP(OCCCl)OCCCl
InChI:
InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2
Key Properties
Boiling Point
119 °C @ Press: 0.15 Torr
CAS Common Chemistry
Density
1.35 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 | 269.49 g/mol | CAS Common Chemistry |
| 269.49199999999996 g/mol | RDKit | |
| 267.95896391400004 g/mol | RDKit | |
| Density | 1.35 g/cm³ | CAS Common Chemistry |
| 1.353 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 119 °C @ Press: 0.15 Torr | CAS Common Chemistry |
| Canonical SMILES | ClCCOP(OCCCl)OCCCl | CAS Common Chemistry |
| InChI | InChI=1S/C6H12Cl3O3P/c7-1-4-10-13(11-5-2-8)12-6-3-9/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LUVCTYHBTXSAMX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris(2-chloroethyl) phosphite | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.9795000000000016 | RDKit |
| Molar Refractivity | 56.93600000000003 | RDKit |
