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4-Acetamidobenzaldehyde
CAS: 122-85-0 | C9H9NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-85-0
Molecular Formula:
C9H9NO2
Molecular Mass:
163.18 g/mol
Names and Synonyms:
4-Acetamidobenzaldehyde
Acetamide, N-(4-formylphenyl)-
Acetanilide, 4′-formyl-
N-(4-Formylphenyl)acetamide
p-Acetamidobenzaldehyde
4-Acetamidobenzaldehyde
4′-Formylacetanilide
p-Formylacetanilide
Micotiazone
p-(Acetylamino)benzaldehyde
4-(Acetylamino)benzaldehyde
NSC 1701
NSC 1774
Identifiers:
SMILES:
CC(O)=Nc1ccc(C=O)cc1
InChI:
InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12)
Key Properties
Melting Point
157 °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 | 163.18 g/mol | CAS Common Chemistry |
| 163.176 g/mol | RDKit | |
| 163.063328528 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(C=C1)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO2/c1-7(12)10-9-4-2-8(6-11)3-5-9/h2-6H,1H3,(H,10,12) | CAS Common Chemistry |
| InChI Key | InChIKey=SKLUWKYNZNXSLX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 157 °C | CAS Common Chemistry |
| Name | 4-Acetamidobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.660000000000004 Ų | RDKit |
| LogP | 2.107 | RDKit |
| Molar Refractivity | 47.22730000000002 | RDKit |
