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(4-Carboxybutyl)Triphenylphosphonium Bromide
CAS: 17814-85-6 | C23H24BrO2P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17814-85-6
Molecular Formula:
C23H24BrO2P
Molecular Mass:
443.32 g/mol
Names and Synonyms:
(4-Carboxybutyl)Triphenylphosphonium Bromide
Phosphonium, (4-carboxybutyl)triphenyl-, bromide (1:1)
Phosphonium, (4-carboxybutyl)triphenyl-, bromide
Triphenyl(4-carboxybutyl)phosphonium bromide
4-Carbohydroxybutyltriphenylphosphonium bromide
5-(Triphenylphosphonio)pentanoic acid bromide
(4-Carboxybutyl)triphenylphosphonium bromide
(4-Carboxylbutyl)triphenylphosphonium bromide
Carboxybutyltriphenylphosphonium bromide
NSC 147756
Identifiers:
SMILES:
Br.O=C([O-])CCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H
Key Properties
Melting Point
198-204 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
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 |
|---|
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 | 443.32 g/mol | CAS Common Chemistry |
| 443.321 g/mol | RDKit | |
| 442.069728738 g/mol | RDKit | |
| Canonical SMILES | [Br-].O=C(O)CCCC[P+](C=1C=CC=CC1)(C=2C=CC=CC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C23H23O2P.BrH/c24-23(25)18-10-11-19-26(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22;/h1-9,12-17H,10-11,18-19H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=MLOSJPZSZWUDSK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 198-204 °C | CAS Common Chemistry |
| Name | (4-Carboxybutyl)triphenylphosphonium bromide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 40.129999999999995 Ų | RDKit |
| LogP | 3.478600000000003 | RDKit |
| Molar Refractivity | 119.19500000000001 | RDKit |
