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Molecule
2-Hydroxyhippuric Acid
CAS: 16555-77-4 · C9H9NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 16555-77-4
- Molecular Formula
- C9H9NO4
- Molecular Mass
- 195.17 g/mol
Identifiers
CAS Registry Number
16555-77-4
SMILES
O=C(O)C(O)N=C(O)c1ccccc1
InChI Key
GCWCVCCEIQXUQU-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14)
Names and Synonyms
- 2-Hydroxyhippuric Acid Systematic Name
- Acetic acid, 2-(benzoylamino)-2-hydroxy- Synonym
- Hippuric acid, α-hydroxy- Synonym
- Acetic acid, (benzoylamino)hydroxy- Synonym
- 2-(Benzoylamino)-2-hydroxyacetic acid Synonym
- Benzamidohydroxyacetic acid Synonym
- α-Hydroxyhippuric acid Synonym
- 2-Hydroxyhippuric acid Synonym
- 2-Benzamido-2-hydroxyaceticacid Synonym
- 2-Hydroxy-2-(phenylformamido)acetic acid Synonym
- 2-Benzamido-2-hydroxyacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.17 g/mol | CAS Common Chemistry |
| 195.17400000000004 g/mol | RDKit | |
| 195.174 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(O)NC(=O)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO4/c11-7(10-8(12)9(13)14)6-4-2-1-3-5-6/h1-5,8,12H,(H,10,11)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GCWCVCCEIQXUQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 208-213 °C | CAS Common Chemistry |
| Name | 2-Hydroxyhippuric acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.12 Ų | RDKit |
| LogP | 0.39420000000000016 | RDKit |
| 0.3942 | RDKit | |
| Molar Refractivity | 49.25040000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 195.05315776799998 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 = 195.17 g/mol. Edit any field — others recompute live.
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