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Molecule
Phosphonium, (4-Methoxy-4-Oxo-2-Buten-1-Yl)Triphenyl-, Bromide (1:1)
CAS: 2181-98-8 · C23H22BrO2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2181-98-8
- Molecular Formula
- C23H22BrO2P
- Molecular Mass
- 441.31 g/mol
Identifiers
CAS Registry Number
2181-98-8
SMILES
COC(=O)C=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChI Key
KSTXYAKHACCZSD-UHFFFAOYSA-M
InChI
InChI=1S/C23H22O2P.BrH/c1-25-23(24)18-11-19-26(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-18H,19H2,1H3;1H/q+1;/p-1
Names and Synonyms
- Phosphonium, (4-Methoxy-4-Oxo-2-Buten-1-Yl)Triphenyl-, Bromide (1:1) Synonym
- Phosphonium, (4-methoxy-4-oxo-2-buten-1-yl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (3-carboxyallyl)triphenyl-, bromide, methyl ester Synonym
- Phosphonium, (4-methoxy-4-oxo-2-butenyl)triphenyl-, bromide Synonym
- (3-Carboxyallyl)triphenylphosphonium bromide, methyl ester Synonym
- (3-Carbomethoxy-2-propenyl)triphenylphosphonium bromide Synonym
- [3-(Methoxycarbonyl)-2-propenyl]triphenylphosphonium bromide Synonym
- (4-Methoxy-4-oxobut-2-en-1-yl)triphenylphosphonium bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 441.31 g/mol | CAS Common Chemistry |
| 441.30500000000006 g/mol | RDKit | |
| 441.305 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(OC)C=CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H22O2P.BrH/c1-25-23(24)18-11-19-26(20-12-5-2-6-13-20,21-14-7-3-8-15-21)22-16-9-4-10-17-22;/h2-18H,19H2,1H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=KSTXYAKHACCZSD-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Phosphonium, (4-methoxy-4-oxo-2-buten-1-yl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.7136999999999998 | RDKit |
| 0.7137 | RDKit | |
| Molar Refractivity | 111.17100000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.087 | RDKit |
| 0.09 | chempirical lib | |
| Exact Mass | 440.05407867400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
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 = 441.31 g/mol. Edit any field — others recompute live.
