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Molecule
Nitroacetanilide
CAS: 104-04-1 · C8H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-04-1
- Molecular Formula
- C8H8N2O3
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
104-04-1
SMILES
CC(O)=Nc1ccc([N+](=O)[O-])cc1
InChI Key
NQRLPDFELNCFHW-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)
Names and Synonyms
- Nitroacetanilide Common Name
- Acetamide, N-(4-nitrophenyl)- Synonym
- Acetanilide, 4′-nitro- Synonym
- Acetanilide, p-nitro- Synonym
- N-(4-Nitrophenyl)acetamide Synonym
- p-Nitroacetanilide Synonym
- 4′-Nitroacetanilide Synonym
- N-Acetyl-p-nitroaniline Synonym
- p-Acetamidonitrobenzene Synonym
- N-Acetyl-4-nitroaniline Synonym
- N-Acetyl-4-nitrobenzenamine Synonym
- 1-Nitro-4-acetylaminobenzene Synonym
- N-(p-Nitrophenyl)acetamide Synonym
- 4-(Acetylamino)nitrobenzene Synonym
- NSC 1315 Synonym
- 1-(Acetylamino)-4-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.16299999999998 g/mol | RDKit | |
| 180.163 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nitroacetanilide | CAS Common Chemistry |
| Boiling Point | 100 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=NQRLPDFELNCFHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 216 °C | CAS Common Chemistry |
| Name | N-(4-Nitrophenyl)acetamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.73 Ų | RDKit |
| 70.89 Ų | chempirical lib | |
| LogP | 2.2027 | RDKit |
| Molar Refractivity | 48.49420000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 180.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O3.
