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Molecule
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
Identifiers
CAS Registry Number
6145-73-9
SMILES
CC(Cl)COP(=O)(OCC(C)Cl)OCC(C)Cl
InChI Key
GTRSAMFYSUBAGN-UHFFFAOYSA-N
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
Names and Synonyms
- Tris(2-Chloropropyl) Phosphate Common Name
- 1-Propanol, 2-chloro-, 1,1′,1′′-phosphate Synonym
- 1-Propanol, 2-chloro-, phosphate (3:1) Synonym
- Tris(β-chloropropyl) phosphate Synonym
- Tris(2-chloropropyl) phosphate Synonym
- AP 33 Synonym
- Pelron 9338 Synonym
- Noinen R 921 Synonym
- TMCPP Synonym
- Tri(2-chloropropyl) phosphate Synonym
- NSC 524664 Synonym
- Tri(β-chloropropyl) phosphate Synonym
- TCPP Synonym
- Antiblaze RX 35 Synonym
- Fyrol PCT Synonym
- Roflam P Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 327.57 g/mol | CAS Common Chemistry |
| 327.572 g/mol | RDKit | |
| 327.563 g/mol | chempirical lib | |
| 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 |
| 44.76 Ų | RDKit | |
| LogP | 4.026200000000004 | RDKit |
| 4.0262 | RDKit | |
| Molar Refractivity | 71.40750000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 326.000828726 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 327.57 g/mol; density = 1.290 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18Cl3O4P.
