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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 Mass:
121.14 g/mol
Names and Synonyms:
4-Aminobenzaldehyde
Benzaldehyde, 4-amino-
Benzaldehyde, p-amino-
4-Aminobenzaldehyde
p-Aminobenzaldehyde
p-Formylaniline
4-Formylaniline
NSC 45163
Identifiers:
SMILES:
Nc1ccc(C=O)cc1
InChI:
InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2
Key Properties
Melting Point
71 °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 | 121.14 g/mol | CAS Common Chemistry |
| 121.13899999999998 g/mol | RDKit | |
| 121.052763844 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7NO/c8-7-3-1-6(5-9)2-4-7/h1-5H,8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VATYWCRQDJIRAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 71 °C | CAS Common Chemistry |
| Name | 4-Aminobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.09 Ų | RDKit |
| LogP | 1.0813000000000001 | RDKit |
| Molar Refractivity | 36.241900000000015 | RDKit |
