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Molecule
Acedoben
CAS: 556-08-1 · C9H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 556-08-1
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
556-08-1
SMILES
CC(O)=Nc1ccc(C(=O)O)cc1
InChI Key
QCXJEYYXVJIFCE-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)
Names and Synonyms
- Acedoben Common Name
- Benzoic acid, 4-(acetylamino)- Synonym
- Benzoic acid, p-acetamido- Synonym
- 4-(Acetylamino)benzoic acid Synonym
- p-(Acetoamino)benzoic acid Synonym
- p-Acetamidobenzoic acid Synonym
- 4-Acetamidobenzoic acid Synonym
- p-(Acetylamino)benzoic acid Synonym
- N-Acetyl-p-aminobenzoic acid Synonym
- 4′-Carboxyacetanilide Synonym
- p-Acetaminobenzoic acid Synonym
- Acedoben Synonym
- NSC 4002 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 | |
| Density | 1.41 g/cm³ | CAS Common Chemistry |
| 1.41 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acedoben | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=QCXJEYYXVJIFCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 260 °C (decomp) | CAS Common Chemistry |
| Name | p-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; density = 1.410 g/mL. Edit any field — others recompute live.
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