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Molecule
Dicyclohexylphosphine
CAS: 829-84-5 · C12H23P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 829-84-5
- Molecular Formula
- C12H23P
- Molecular Mass
- 198.29 g/mol
Identifiers
CAS Registry Number
829-84-5
SMILES
C1CCC(PC2CCCCC2)CC1
InChI Key
HDULBKVLSJEMGN-UHFFFAOYSA-N
InChI
InChI=1S/C12H23P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2
Names and Synonyms
- Dicyclohexylphosphine Synonym
- Phosphine, dicyclohexyl- Synonym
- Dicyclohexylphosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.29 g/mol | CAS Common Chemistry |
| 198.2899999999999 g/mol | RDKit | |
| Boiling Point | >149.4 °C | CAS Common Chemistry |
| Canonical SMILES | P(C1CCCCC1)C2CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H23P/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h11-13H,1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HDULBKVLSJEMGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dicyclohexylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.330300000000004 | RDKit |
| 4.3303 | RDKit | |
| Molar Refractivity | 62.06100000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 198.153737366 g/mol | RDKit |
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 = 198.29 g/mol. Edit any field — others recompute live.
