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Molecule
Di-Tert-Butylchlorophosphine
CAS: 13716-10-4 · C8H18ClP
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13716-10-4
- Molecular Formula
- C8H18ClP
- Molecular Mass
- 180.66 g/mol
Identifiers
CAS Registry Number
13716-10-4
SMILES
CC(C)(C)P(Cl)C(C)(C)C
InChI Key
MCRSZLVSRGTMIH-UHFFFAOYSA-N
InChI
InChI=1S/C8H18ClP/c1-7(2,3)10(9)8(4,5)6/h1-6H3
Names and Synonyms
- Di-Tert-Butylchlorophosphine Common Name
- Phosphinous chloride, P,P-bis(1,1-dimethylethyl)- Synonym
- Phosphinous chloride, di-tert-butyl- Synonym
- Phosphinous chloride, bis(1,1-dimethylethyl)- Synonym
- P,P-Bis(1,1-dimethylethyl)phosphinous chloride Synonym
- Di-tert-Butylphosphinous chloride Synonym
- Di-tert-butylchlorophosphine Synonym
- Chlorodi-tert-butylphosphine Synonym
- Bis(1,1-dimethylethyl)phosphinous chloride Synonym
- Bis(tert-butyl)phosphinous chloride Synonym
- Bis(tert-butyl)chlorophosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.66 g/mol | CAS Common Chemistry |
| 180.659 g/mol | RDKit | |
| 180.656 g/mol | chempirical lib | |
| Canonical SMILES | ClP(C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18ClP/c1-7(2,3)10(9)8(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MCRSZLVSRGTMIH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Di-tert-butylchlorophosphine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 4.219100000000004 | RDKit |
| 4.2191 | RDKit | |
| 4.35 | chempirical lib | |
| Molar Refractivity | 52.27900000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 180.083464886 g/mol | RDKit |
| Boiling Point | 69-70 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 180.66 g/mol. Edit any field — others recompute live.
