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2-Amino-5-Bromobenzaldehyde
CAS: 29124-57-0 | C7H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29124-57-0
Molecular Formula:
C7H6BrNO
Molecular Mass:
200.03 g/mol
Names and Synonyms:
2-Amino-5-Bromobenzaldehyde
4-Bromo-2-formylaniline
Benzaldehyde, 2-amino-5-bromo-
Anthranilaldehyde, 5-bromo-
2-Amino-5-bromobenzaldehyde
Identifiers:
SMILES:
Nc1ccc(Br)cc1C=O
InChI:
InChI=1S/C7H6BrNO/c8-6-1-2-7(9)5(3-6)4-10/h1-4H,9H2
Key Properties
Melting Point
74-76 °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 | 200.03 g/mol | CAS Common Chemistry |
| 200.03500000000003 g/mol | RDKit | |
| 198.963275912 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(Br)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6BrNO/c8-6-1-2-7(9)5(3-6)4-10/h1-4H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VBYZWJMZASVGNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-76 °C | CAS Common Chemistry |
| Name | 2-Amino-5-bromobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.8437999999999999 | RDKit |
| Molar Refractivity | 43.941900000000004 | RDKit |
