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Molecule
Bis(1-Methylethyl) Phosphorochloridate
CAS: 2574-25-6 · C6H14ClO3P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2574-25-6
- Molecular Formula
- C6H14ClO3P
- Molecular Mass
- 200.60 g/mol
Identifiers
CAS Registry Number
2574-25-6
SMILES
CC(C)OP(=O)(Cl)OC(C)C
InChI Key
GUFGWNUUDBGEGH-UHFFFAOYSA-N
InChI
InChI=1S/C6H14ClO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
Names and Synonyms
- Bis(1-Methylethyl) Phosphorochloridate Synonym
- Phosphorochloridic acid, bis(1-methylethyl) ester Synonym
- Phosphorochloridic acid, diisopropyl ester Synonym
- Isopropyl phosphorochloridate Synonym
- Bis(1-methylethyl) phosphorochloridate Synonym
- Diisopropyl phosphorochloridate Synonym
- Isopropyl phosphorochloridate ((C3H7O)2ClPO) Synonym
- Diisopropyl chlorophosphate Synonym
- (Chlorodiisopropoxy)phosphine oxide Synonym
- Diisopropyl phosphoryl chloride Synonym
- 2-[Chloro(propan-2-yloxy)phosphoryl]oxypropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.60 g/mol | CAS Common Chemistry |
| 200.602 g/mol | RDKit | |
| 200.599 g/mol | chempirical lib | |
| Canonical SMILES | O=P(Cl)(OC(C)C)OC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14ClO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GUFGWNUUDBGEGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bis(1-methylethyl) phosphorochloridate | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 3.183300000000002 | RDKit |
| 3.1833 | RDKit | |
| Molar Refractivity | 45.901500000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 200.036908618 g/mol | RDKit |
| Boiling Point | 95 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 200.60 g/mol. Edit any field — others recompute live.
