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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
Names and Synonyms:
Bis(1-Methylethyl) Phosphorochloridate
Phosphorochloridic acid, bis(1-methylethyl) ester
Phosphorochloridic acid, diisopropyl ester
Isopropyl phosphorochloridate
Bis(1-methylethyl) phosphorochloridate
Diisopropyl phosphorochloridate
Isopropyl phosphorochloridate ((C3H7O)2ClPO)
Diisopropyl chlorophosphate
(Chlorodiisopropoxy)phosphine oxide
Diisopropyl phosphoryl chloride
2-[Chloro(propan-2-yloxy)phosphoryl]oxypropane
Identifiers:
SMILES:
CC(C)OP(=O)(Cl)OC(C)C
InChI:
InChI=1S/C6H14ClO3P/c1-5(2)9-11(7,8)10-6(3)4/h5-6H,1-4H3
Key Properties
Boiling Point
95 °C @ Press: 14 Torr
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 | 200.60 g/mol | CAS Common Chemistry |
| 200.602 g/mol | RDKit | |
| 200.036908618 g/mol | RDKit | |
| Boiling Point | 95 °C @ Press: 14 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 45.901500000000034 | RDKit |
