Back to Search
Sodium Hippurate
CAS: 532-94-5 | C9H9NNaO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
532-94-5
Molecular Formula:
C9H9NNaO3
Molecular Mass:
202.17 g/mol
Names and Synonyms:
Sodium Hippurate
Glycine, N-benzoyl-, sodium salt (1:1)
Hippuric acid, monosodium salt
Glycine, N-benzoyl-, monosodium salt
Sodium hippurate
Hippuric acid sodium salt
N-Benzoylglycine sodium salt
Identifiers:
SMILES:
O=C(O)CN=C(O)c1ccccc1.[Na]
InChI:
InChI=1S/C9H9NO3.Na/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12);
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 | 202.17 g/mol | CAS Common Chemistry |
| 202.16500000000002 g/mol | RDKit | |
| 202.048012428 g/mol | RDKit | |
| Canonical SMILES | [Na].O=C(O)CNC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3.Na/c11-8(12)6-10-9(13)7-4-2-1-3-5-7;/h1-5H,6H2,(H,10,13)(H,11,12); | CAS Common Chemistry |
| InChI Key | InChIKey=DNCFUJWSNCPMHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sodium hippurate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.695 | RDKit |
| Molar Refractivity | 53.86460000000002 | RDKit |
