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Molecule
2-Carboxyethyl(Phenyl)Phosphinic Acid
CAS: 14657-64-8 · C9H11O4P
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14657-64-8
- Molecular Formula
- C9H11O4P
- Molecular Mass
- 214.16 g/mol
Identifiers
CAS Registry Number
14657-64-8
SMILES
O=C(O)CCP(=O)(O)c1ccccc1
InChI Key
MORLYCDUFHDZKO-UHFFFAOYSA-N
InChI
InChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13)
Names and Synonyms
- 2-Carboxyethyl(Phenyl)Phosphinic Acid Synonym
- Propanoic acid, 3-(hydroxyphenylphosphinyl)- Synonym
- Propionic acid, 3-(hydroxyphenylphosphinyl)- Synonym
- 3-(Hydroxyphenylphosphinyl)propanoic acid Synonym
- 2-Carboxyethyl(phenyl)phosphinic acid Synonym
- 3-(Phenylphosphinyl)propionic acid Synonym
- 3-(Hydroxyphenylphosphinyl)propionic acid Synonym
- H 205 (flame retardant) Synonym
- H 205 Synonym
- Hiretar 205 Synonym
- 2-Carboxylethyl(phenyl)phosphinic acid Synonym
- Phosgard PF 100 Synonym
- PZ 1201 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 214.16 g/mol | CAS Common Chemistry |
| 214.15700000000004 g/mol | RDKit | |
| 214.157 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCP(=O)(O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H11O4P/c10-9(11)6-7-14(12,13)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=MORLYCDUFHDZKO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-157 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 2-Carboxyethyl(phenyl)phosphinic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.057 | RDKit |
| Molar Refractivity | 53.021100000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 214.039495462 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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200 ppm
180
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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 = 214.16 g/mol. Edit any field — others recompute live.
