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Tris(2-Chloropropyl) Phosphate
CAS: 6145-73-9 | C9H18Cl3O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6145-73-9
Molecular Formula:
C9H18Cl3O4P
Molecular Mass:
327.57 g/mol
Names and Synonyms:
Tris(2-Chloropropyl) Phosphate
1-Propanol, 2-chloro-, 1,1′,1′′-phosphate
1-Propanol, 2-chloro-, phosphate (3:1)
Tris(β-chloropropyl) phosphate
Tris(2-chloropropyl) phosphate
AP 33
Pelron 9338
Noinen R 921
TMCPP
Tri(2-chloropropyl) phosphate
NSC 524664
Tri(β-chloropropyl) phosphate
TCPP
Antiblaze RX 35
Fyrol PCT
Roflam P
Identifiers:
SMILES:
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl
InChI:
InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3
Key Properties
Density
1.29 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 | 327.57 g/mol | CAS Common Chemistry |
| 327.572 g/mol | RDKit | |
| 326.000828726 g/mol | RDKit | |
| Density | 1.29 g/cm³ | CAS Common Chemistry |
| 1.294 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=P(OCC(Cl)C)(OCC(Cl)C)OCC(Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H18Cl3O4P/c1-7(10)4-14-17(13,15-5-8(2)11)16-6-9(3)12/h7-9H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GTRSAMFYSUBAGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tris(2-chloropropyl) phosphate | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 4.026200000000004 | RDKit |
| Molar Refractivity | 71.40750000000004 | RDKit |
