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4-Aminobenzaldehyde
CAS: 556-18-3 | C7H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
556-18-3
Molecular Formula:
C7H7NO
Molecular Weight:
121.13899999999998 g/mol
Names and Synonyms:
4-Aminobenzaldehyde
NSC 45163
4-Formylaniline
p-Formylaniline
p-Aminobenzaldehyde
4-Aminobenzaldehyde
Benzaldehyde, p-amino-
Benzaldehyde, 4-amino-
Identifiers:
SMILES:
Nc1ccc(C=O)cc1
InChI:
InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
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 | 121.13899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 121.052763844 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 43.09 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.0813000000000001 | RDKit |
| molecular_mass | 121.14 g/mol | Legacy Database |
| cas-canonical-smile | O=CC1=CC=C(N)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=VATYWCRQDJIRAI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 71 °C None | Legacy Database |
| cas-name | 4-Aminobenzaldehyde None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.241900000000015 | RDKit |
