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Phosphonium, (4-Methoxy-4-Oxo-2-Buten-1-Yl)Triphenyl-, Bromide (1:1)
CAS: 2181-98-8 | C23H22BrO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2181-98-8
Molecular Formula:
C23H22BrO2P
Molecular Mass:
441.31 g/mol
Names and Synonyms:
Phosphonium, (4-Methoxy-4-Oxo-2-Buten-1-Yl)Triphenyl-, Bromide (1:1)
Phosphonium, (4-methoxy-4-oxo-2-buten-1-yl)triphenyl-, bromide (1:1)
Phosphonium, (3-carboxyallyl)triphenyl-, bromide, methyl ester
Phosphonium, (4-methoxy-4-oxo-2-butenyl)triphenyl-, bromide
(3-Carboxyallyl)triphenylphosphonium bromide, methyl ester
(3-Carbomethoxy-2-propenyl)triphenylphosphonium bromide
[3-(Methoxycarbonyl)-2-propenyl]triphenylphosphonium bromide
(4-Methoxy-4-oxobut-2-en-1-yl)triphenylphosphonium bromide
Identifiers:
SMILES:
COC(=O)C=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 |
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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 | 441.31 g/mol | CAS Common Chemistry |
| 441.30500000000006 g/mol | RDKit | |
| 440.05407867400004 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 |
| Molar Refractivity | 111.17100000000002 | RDKit |
