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Tert-Butyldichlorophosphine
CAS: 25979-07-1 | C4H9Cl2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25979-07-1
Molecular Formula:
C4H9Cl2P
Molecular Mass:
159.00 g/mol
Names and Synonyms:
Tert-Butyldichlorophosphine
Phosphonous dichloride, P-(1,1-dimethylethyl)-
Phosphonous dichloride, tert-butyl-
Phosphonous dichloride, (1,1-dimethylethyl)-
P-(1,1-Dimethylethyl)phosphonous dichloride
tert-Butyldichlorophosphine
tert-Butylphosphonous dichloride
Dichloro-tert-butylphosphine
tert-Butylphosphine dichloride
t-BuPCl2
Identifiers:
SMILES:
CC(C)(C)P(Cl)Cl
InChI:
InChI=1S/C4H9Cl2P/c1-4(2,3)7(5)6/h1-3H3
Key Properties
Boiling Point
146-148 °C
CAS Common Chemistry
Melting Point
44-49 °C
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 | 159.00 g/mol | CAS Common Chemistry |
| 158.996 g/mol | RDKit | |
| 157.981892278 g/mol | RDKit | |
| Boiling Point | 146-148 °C | CAS Common Chemistry |
| Canonical SMILES | ClP(Cl)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9Cl2P/c1-4(2,3)7(5)6/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NMJASRUOIRRDSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-49 °C | CAS Common Chemistry |
| Name | tert-Butyldichlorophosphine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.5744000000000016 | RDKit |
| Molar Refractivity | 38.37900000000001 | RDKit |
