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Salicylamide O-Acetic Acid
CAS: 25395-22-6 | C9H9NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
25395-22-6
Molecular Formula:
C9H9NO4
Molecular Mass:
195.17 g/mol
Names and Synonyms:
Salicylamide O-Acetic Acid
Acetic acid, 2-[2-(aminocarbonyl)phenoxy]-
Acetic acid, (o-carbamoylphenoxy)-
Acetic acid, [2-(aminocarbonyl)phenoxy]-
2-[2-(Aminocarbonyl)phenoxy]acetic acid
(o-Carbamoylphenoxy)acetic acid
o-Carboxyamidophenoxyacetic acid
Salicylamide O-acetic acid
2-(Carboxymethoxy)benzamide
(2-Carbamoylphenoxy)acetic acid
[2-(Aminocarbonyl)phenoxy]acetic acid
NSC 65589
2-(2-Carbamoylphenoxy)acetic acid
2-(2-Carbamoylphenoxy)aceticacid
Identifiers:
SMILES:
N=C(O)c1ccccc1OCC(=O)O
InChI:
InChI=1S/C9H9NO4/c10-9(13)6-3-1-2-4-7(6)14-5-8(11)12/h1-4H,5H2,(H2,10,13)(H,11,12)
Key Properties
Melting Point
221 °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 | 195.17 g/mol | CAS Common Chemistry |
| 195.17399999999995 g/mol | RDKit | |
| 195.053157768 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)COC=1C=CC=CC1C(=O)N | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/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=RLISWLLILOTWGG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | Salicylamide O-acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| 5 | chempirical lib | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.61 Ų | RDKit |
| 78.76 Ų | chempirical lib | |
| LogP | 1.03337 | RDKit |
| 1.0334 | RDKit | |
| 0.32 | chempirical lib | |
| Molar Refractivity | 49.03030000000001 | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib |
Related Molecules
Other compounds with formula C9H9NO4
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Benzeneacetic acid, 2-methyl-3-nitro-
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