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Tert-Butyldiphenylphosphine
CAS: 6002-34-2 | C16H19P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6002-34-2
Molecular Formula:
C16H19P
Molecular Mass:
242.30 g/mol
Names and Synonyms:
Tert-Butyldiphenylphosphine
Phosphine, (1,1-dimethylethyl)diphenyl-
Phosphine, tert-butyldiphenyl-
(1,1-Dimethylethyl)diphenylphosphine
tert-Butyldiphenylphosphine
Diphenyl-tert-butylphosphine
Diphenyl(1,1-dimethylethyl)phosphine
Diphenyl(tert-butyl)phosphane
NSC 244302
Bis(tert-butyl)phenylphosphine
Identifiers:
SMILES:
CC(C)(C)P(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C16H19P/c1-16(2,3)17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3
Key Properties
Boiling Point
118-122 °C @ Press: 0.2 Torr
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 | 242.30 g/mol | CAS Common Chemistry |
| 242.30200000000002 g/mol | RDKit | |
| 242.122437238 g/mol | RDKit | |
| Boiling Point | 118-122 °C @ Press: 0.2 Torr | CAS Common Chemistry |
| Canonical SMILES | C=1C=CC(=CC1)P(C=2C=CC=CC2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19P/c1-16(2,3)17(14-10-6-4-7-11-14)15-12-8-5-9-13-15/h4-13H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QZUPHAGRBBOLTB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | tert-Butyldiphenylphosphine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.9178000000000024 | RDKit |
| Molar Refractivity | 78.82500000000005 | RDKit |
