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Molecule
(Tert-Butoxycarbonylmethylene)Triphenylphosphorane
CAS: 35000-38-5 · C24H25O2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 35000-38-5
- Molecular Formula
- C24H25O2P
- Molecular Mass
- 376.44 g/mol
Identifiers
CAS Registry Number
35000-38-5
SMILES
CC(C)(C)OC(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
ZWZUFQPXYVYAFO-UHFFFAOYSA-N
InChI
InChI=1S/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3
Names and Synonyms
- (Tert-Butoxycarbonylmethylene)Triphenylphosphorane Synonym
- Acetic acid, 2-(triphenylphosphoranylidene)-, 1,1-dimethylethyl ester Synonym
- Acetic acid, (triphenylphosphoranylidene)-, 1,1-dimethylethyl ester Synonym
- (tert-Butoxycarbonylmethylene)triphenylphosphorane Synonym
- 1,1-Dimethylethyl (triphenylphosphoranylidene)acetate Synonym
- tert-Butyl (triphenylphosphoranylidene)acetate Synonym
- Triphenyl(tert-butoxycarbonylmethylene)phosphorane Synonym
- (Triphenylphosphoranylidene)acetic acid tert-butyl ester Synonym
- (tert-Butoxycarbonylmethylene)triphenylphosphoran Synonym
- NSC 82469 Synonym
- (Triphenyl-λ5-phosphanylidene)acetic acid tert-butyl ester Synonym
- tert-Butyl 2-(triphenylphosphoranylidene)acetate Synonym
- 1,1-Dimethylethyl 2-(triphenyl-λ5-phosphanylidene)acetate Synonym
- tert-Butyl triphenylphosphoranylidenacetate Synonym
- tert-Butyl 2-(triphenylphosphaneylidene)acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.44 g/mol | CAS Common Chemistry |
| 376.43600000000004 g/mol | RDKit | |
| 376.436 g/mol | RDKit | |
| Canonical SMILES | O=C(OC(C)(C)C)C=P(C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H25O2P/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-19H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZWZUFQPXYVYAFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158 °C | CAS Common Chemistry |
| Name | (tert-Butoxycarbonylmethylene)triphenylphosphorane | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.124400000000003 | RDKit |
| 4.1244 | RDKit | |
| Molar Refractivity | 117.05700000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 376.15921667000003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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.
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MW = 376.44 g/mol. Edit any field — others recompute live.
