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Molecule
Hippuric Acid
CAS: 495-69-2 · C9H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 495-69-2
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
495-69-2
SMILES
O=C(O)CN=C(O)c1ccccc1
InChI Key
QIAFMBKCNZACKA-UHFFFAOYSA-N
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)
Names and Synonyms
- Hippuric Acid Common Name
- N-Benzoylglycine Synonym
- Benzoylglycine Synonym
- Acetic acid, (benzoylamino)- Synonym
- Benzamidoacetic acid Synonym
- Phenylcarbonylaminoacetic acid Synonym
- Glycine, N-benzoyl- Synonym
- Hippuric acid Synonym
- 2-Benzamidoacetic acid Synonym
- NSC 9982 Synonym
- 2-(Benzoylamino)acetic acid Synonym
- Benzoyl Glycocoll Synonym
- N-(Phenylcarbonyl)glycine Synonym
- 2-(Phenylformamido)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.175 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 179.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 179.17 g/mol; density = 1.370 g/mL. Edit any field — others recompute live.
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