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Acetanilide
CAS: 103-84-4 | C8H9NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
103-84-4
Molecular Formula:
C8H9NO
Molecular Weight:
135.16599999999997 g/mol
Names and Synonyms:
Acetanilide
Acetamide, N-phenyl-
Acetanilide
N-Phenylacetamide
Acetanil
Acetylaniline
Antifebrin
Benzenamine, N-acetyl-
Acetamidobenzene
Acetoanilide
N-Acetylaniline
Phenalgene
Phenalgin
N-Acetylaminobenzene
NSC 203231
NSC 7636
1-Acetylaminobenzene
Anilino methyl ketone
Identifiers:
SMILES:
CC(O)=Nc1ccccc1
InChI:
InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10)
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.16599999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 135.068413908 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.59 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.2945 | RDKit |
| molecular_mass | 135.17 g/mol | Legacy Database |
| density | 1.22 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Acetanilide None | Legacy Database |
| cas-boiling-point | 304 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O=C(NC=1C=CC=CC1)C None | Legacy Database |
| cas-density | 1.2190 g/cm3 @ Temp: 15 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H9NO/c1-7(10)9-8-5-3-2-4-6-8/h2-6H,1H3,(H,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=FZERHIULMFGESH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 114.3 °C None | Legacy Database |
| cas-name | Acetanilide None | Legacy Database |
| wikipedia-name | Acetanilide None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.839800000000025 | RDKit |
