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Molecule
Acetic Acid, 2-[2-(Aminocarbonyl)Phenoxy]-, Sodium Salt (1:1)
CAS: 3785-32-8 · C9H9NNaO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3785-32-8
- Molecular Formula
- C9H9NNaO4
- Molecular Mass
- 218.16 g/mol
Identifiers
CAS Registry Number
3785-32-8
SMILES
N=C(O)c1ccccc1OCC(=O)O.[Na]
InChI Key
ZDMCVSJMDXZOQA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4.Na/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12;/h1-4H,5H2,(H2,10,13)(H,11,12);
Names and Synonyms
- Acetic Acid, 2-[2-(Aminocarbonyl)Phenoxy]-, Sodium Salt (1:1) Synonym
- Acetic acid, 2-[2-(aminocarbonyl)phenoxy]-, sodium salt (1:1) Synonym
- Acetic acid, (o-carbamoylphenoxy)-, sodium salt Synonym
- Acetic acid, [2-(aminocarbonyl)phenoxy]-, monosodium salt Synonym
- Salizell Synonym
- Sodium orthocarbamylphenoxyacetate Synonym
- Akistin Synonym
- Alagamon Synonym
- Salizell (ampule) Synonym
- Salizell ampules Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.16 g/mol | CAS Common Chemistry |
| 218.16399999999996 g/mol | RDKit | |
| 218.164 g/mol | RDKit | |
| 219.172 g/mol | chempirical lib | |
| Canonical SMILES | [Na].O=C(O)COC=1C=CC=CC1C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4.Na/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12;/h1-4H,5H2,(H2,10,13)(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=ZDMCVSJMDXZOQA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212-215 °C | CAS Common Chemistry |
| Name | Acetic acid, 2-[2-(aminocarbonyl)phenoxy]-, sodium salt (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.61 Ų | RDKit |
| LogP | 0.65257 | RDKit |
| 0.6526 | RDKit | |
| Molar Refractivity | 54.78430000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 218.042927048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 218.16 g/mol. Edit any field — others recompute live.
