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Molecule
Tert-Butyldichlorophosphine
CAS: 25979-07-1 · C4H9Cl2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 25979-07-1
- Molecular Formula
- C4H9Cl2P
- Molecular Mass
- 159.00 g/mol
Identifiers
CAS Registry Number
25979-07-1
SMILES
CC(C)(C)P(Cl)Cl
InChI Key
NMJASRUOIRRDSX-UHFFFAOYSA-N
InChI
InChI=1S/C4H9Cl2P/c1-4(2,3)7(5)6/h1-3H3
Names and Synonyms
- Tert-Butyldichlorophosphine Synonym
- Phosphonous dichloride, P-(1,1-dimethylethyl)- Synonym
- Phosphonous dichloride, tert-butyl- Synonym
- Phosphonous dichloride, (1,1-dimethylethyl)- Synonym
- P-(1,1-Dimethylethyl)phosphonous dichloride Synonym
- tert-Butyldichlorophosphine Synonym
- tert-Butylphosphonous dichloride Synonym
- Dichloro-tert-butylphosphine Synonym
- tert-Butylphosphine dichloride Synonym
- t-BuPCl2 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 159.00 g/mol | CAS Common Chemistry |
| 158.996 g/mol | RDKit | |
| 158.99 g/mol | chempirical lib | |
| 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 |
| 3.5744 | RDKit | |
| 3.36 | chempirical lib | |
| Molar Refractivity | 38.37900000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 157.981892278 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 159.00 g/mol. Edit any field — others recompute live.
