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Hippuric Acid
CAS: 495-69-2 | C9H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
495-69-2
Molecular Formula:
C9H9NO3
Molecular Mass:
179.17 g/mol
Names and Synonyms:
Hippuric Acid
N-Benzoylglycine
Benzoylglycine
Acetic acid, (benzoylamino)-
Benzamidoacetic acid
Phenylcarbonylaminoacetic acid
Glycine, N-benzoyl-
Hippuric acid
2-Benzamidoacetic acid
NSC 9982
2-(Benzoylamino)acetic acid
Benzoyl Glycocoll
N-(Phenylcarbonyl)glycine
2-(Phenylformamido)acetic acid
Identifiers:
SMILES:
O=C(O)CN=C(O)c1ccccc1
InChI:
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)
Key Properties
Melting Point
191.5 °C
CAS Common Chemistry
Density
1.37 g/cm³
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 | 179.17 g/mol | CAS Common Chemistry |
| 179.175 g/mol | RDKit | |
| 179.058243148 g/mol | RDKit | |
| Density | 1.37 g/cm³ | CAS Common Chemistry |
| 1.371 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Hippuric_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/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=QIAFMBKCNZACKA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 191.5 °C | CAS Common Chemistry |
| Name | Hippuric acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 1.0758 | RDKit |
| Molar Refractivity | 48.11060000000002 | RDKit |
