Back to Search
Phosphocholine
CAS: 107-73-3 | C5H15ClNO4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-73-3
Molecular Formula:
C5H15ClNO4P
Molecular Mass:
219.61 g/mol
Names and Synonyms:
Phosphocholine
Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride (1:1)
Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride
Choline, chloride, dihydrogen phosphate
Choline phosphate chloride
Choline phosphochloride
Phosphorylcholine chloride
Phosphorylcholine hydrochloride
Choline phosphate
Phosphorylcholine
Phosphocholine
Phosphocholine chloride
Identifiers:
SMILES:
C[N+](C)(C)CCOP(=O)([O-])O.Cl
InChI:
InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H
Key Properties
Boiling Point
103 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
108-111 °C (decomp)
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 | 219.61 g/mol | CAS Common Chemistry |
| 219.605 g/mol | RDKit | |
| 219.04272226999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phosphocholine | CAS Common Chemistry |
| Boiling Point | 103 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | [Cl-].O=P(O)(O)OCC[N+](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H14NO4P.ClH/c1-6(2,3)4-5-10-11(7,8)9;/h4-5H2,1-3H3,(H-,7,8,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=PYJNAPOPMIJKJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-111 °C (decomp) | CAS Common Chemistry |
| Name | Phosphocholine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.59 Ų | RDKit |
| LogP | -0.4083 | RDKit |
| Molar Refractivity | 45.92470000000002 | RDKit |
