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Molecule
Phosphonium, (2-Carboxyethyl)Triphenyl-, Bromide (1:1)
CAS: 51114-94-4 · C21H20BrO2P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51114-94-4
- Molecular Formula
- C21H20BrO2P
- Molecular Mass
- 415.27 g/mol
Identifiers
CAS Registry Number
51114-94-4
SMILES
Br.O=C([O-])CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChI Key
BVKRDNIULHRLCO-UHFFFAOYSA-N
InChI
InChI=1S/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H
Names and Synonyms
- Phosphonium, (2-Carboxyethyl)Triphenyl-, Bromide (1:1) Systematic Name
- Phosphonium, (2-carboxyethyl)triphenyl-, bromide (1:1) Synonym
- Phosphonium, (2-carboxyethyl)triphenyl-, bromide Synonym
- (2-Carboxyethyl)triphenylphosphonium bromide Synonym
- (β-Carboxyethyl)triphenylphosphonium bromide Synonym
- 3-(Triphenylphosphonium)propionic acid bromide Synonym
- NSC 84145 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 415.27 g/mol | CAS Common Chemistry |
| 415.26700000000005 g/mol | RDKit | |
| 415.267 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(O)CC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H19O2P.BrH/c22-21(23)16-17-24(18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20;/h1-15H,16-17H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=BVKRDNIULHRLCO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | Phosphonium, (2-carboxyethyl)triphenyl-, bromide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 25 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| 40.13 Ų | RDKit | |
| 39.89 Ų | chempirical lib | |
| LogP | 2.6984000000000012 | RDKit |
| 2.6984 | RDKit | |
| Molar Refractivity | 109.96100000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 414.03842861 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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.
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MW = 415.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C21H20BrO2P.
