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Molecule
3-Acetamidobenzoic Acid
CAS: 587-48-4 · C9H9NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 587-48-4
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
587-48-4
SMILES
CC(O)=Nc1cccc(C(=O)O)c1
InChI Key
RGDPZMQZWZMONQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
Names and Synonyms
- 3-Acetamidobenzoic Acid Systematic Name
- Benzoic acid, 3-(acetylamino)- Synonym
- Benzoic acid, m-acetamido- Synonym
- 3-(Acetylamino)benzoic acid Synonym
- m-Acetylaminobenzoic acid Synonym
- 3-Acetamidobenzoic acid Synonym
- 1-Acetylamino-3-carboxybenzene Synonym
- 3-Acetylaminobenzoic acid Synonym
- NSC 4001 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.175 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=C(C1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-3-7(5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=RGDPZMQZWZMONQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240-245 °C | CAS Common Chemistry |
| Name | 3-Acetamidobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 1.9927000000000001 | RDKit |
| 1.9927 | RDKit | |
| Molar Refractivity | 48.79910000000002 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. Edit any field — others recompute live.
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