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Molecule
Phosphocholine
CAS: 107-73-3 · C5H15ClNO4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-73-3
- Molecular Formula
- C5H15ClNO4P
- Molecular Mass
- 219.61 g/mol
Identifiers
CAS Registry Number
107-73-3
SMILES
C[N+](C)(C)CCOP(=O)([O-])O.Cl
InChI Key
PYJNAPOPMIJKJZ-UHFFFAOYSA-N
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
Names and Synonyms
- Phosphocholine Common Name
- Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride (1:1) Synonym
- Ethanaminium, N,N,N-trimethyl-2-(phosphonooxy)-, chloride Synonym
- Choline, chloride, dihydrogen phosphate Synonym
- Choline phosphate chloride Synonym
- Choline phosphochloride Synonym
- Phosphorylcholine chloride Synonym
- Phosphorylcholine hydrochloride Synonym
- Choline phosphate Synonym
- Phosphorylcholine Synonym
- Phosphocholine Synonym
- Phosphocholine chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 219.61 g/mol | CAS Common Chemistry |
| 219.605 g/mol | RDKit | |
| 219.602 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phosphocholine | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 219.04272226999998 g/mol | RDKit |
| Boiling Point | 103 °C @ 12 Torr | CAS Common Chemistry |
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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40
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.
External Resources
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MW = 219.61 g/mol. Edit any field — others recompute live.
