Back to Search
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
Names and Synonyms:
Nitroacetanilide
Acetamide, N-(4-nitrophenyl)-
Acetanilide, 4′-nitro-
Acetanilide, p-nitro-
N-(4-Nitrophenyl)acetamide
p-Nitroacetanilide
4′-Nitroacetanilide
N-Acetyl-p-nitroaniline
p-Acetamidonitrobenzene
N-Acetyl-4-nitroaniline
N-Acetyl-4-nitrobenzenamine
1-Nitro-4-acetylaminobenzene
N-(p-Nitrophenyl)acetamide
4-(Acetylamino)nitrobenzene
NSC 1315
1-(Acetylamino)-4-nitrobenzene
Identifiers:
SMILES:
CC(O)=Nc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H8N2O3/c1-6(11)9-7-2-4-8(5-3-7)10(12)13/h2-5H,1H3,(H,9,11)
Key Properties
Boiling Point
100 °C
CAS Common Chemistry
Melting Point
216 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.16299999999998 g/mol | RDKit | |
| 180.053492116 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 |
| Nitroacetanilide | 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 |
| LogP | 2.2027 | RDKit |
| Molar Refractivity | 48.49420000000002 | RDKit |
