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Molecule
Tert-Butyldiphenylphosphine
CAS: 6002-34-2 · C16H19P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6002-34-2
- Molecular Formula
- C16H19P
- Molecular Mass
- 242.30 g/mol
Identifiers
CAS Registry Number
6002-34-2
SMILES
CC(C)(C)P(c1ccccc1)c1ccccc1
InChI Key
QZUPHAGRBBOLTB-UHFFFAOYSA-N
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
Names and Synonyms
- Tert-Butyldiphenylphosphine Synonym
- Phosphine, (1,1-dimethylethyl)diphenyl- Synonym
- Phosphine, tert-butyldiphenyl- Synonym
- (1,1-Dimethylethyl)diphenylphosphine Synonym
- tert-Butyldiphenylphosphine Synonym
- Diphenyl-tert-butylphosphine Synonym
- Diphenyl(1,1-dimethylethyl)phosphine Synonym
- Diphenyl(tert-butyl)phosphane Synonym
- NSC 244302 Synonym
- Bis(tert-butyl)phenylphosphine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.30 g/mol | CAS Common Chemistry |
| 242.30200000000002 g/mol | RDKit | |
| 242.302 g/mol | RDKit | |
| 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 |
| 3.9178 | RDKit | |
| 4.27 | chempirical lib | |
| Molar Refractivity | 78.82500000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 242.122437238 g/mol | RDKit |
| Boiling Point | 118-122 °C @ 0.2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 242.30 g/mol. Edit any field — others recompute live.
