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Molecule
Dicyclohexylphenylphosphine
CAS: 6476-37-5 · C18H27P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6476-37-5
- Molecular Formula
- C18H27P
- Molecular Mass
- 274.39 g/mol
Identifiers
CAS Registry Number
6476-37-5
SMILES
c1ccc(P(C2CCCCC2)C2CCCCC2)cc1
InChI Key
VPLLTGLLUHLIHA-UHFFFAOYSA-N
InChI
InChI=1S/C18H27P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2
Names and Synonyms
- Dicyclohexylphenylphosphine Synonym
- Phosphine, dicyclohexylphenyl- Synonym
- Dicyclohexylphenylphosphine Synonym
- Phenyldicyclohexylphosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 274.39 g/mol | CAS Common Chemistry |
| 274.3879999999999 g/mol | RDKit | |
| 274.388 g/mol | RDKit | |
| Canonical SMILES | C=1C=CC(=CC1)P(C2CCCCC2)C3CCCCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C18H27P/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1,4-5,10-11,17-18H,2-3,6-9,12-15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VPLLTGLLUHLIHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dicyclohexylphenylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 5.4592000000000045 | RDKit |
| 5.4592 | RDKit | |
| 5.88 | chempirical lib | |
| Molar Refractivity | 86.74200000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 274.185037494 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 = 274.39 g/mol. Edit any field — others recompute live.
