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5-Bromoindole-3-Carboxaldehyde
CAS: 877-03-2 | C9H6BrNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
877-03-2
Molecular Formula:
C9H6BrNO
Molecular Mass:
224.06 g/mol
Names and Synonyms:
5-Bromoindole-3-Carboxaldehyde
1H-Indole-3-carboxaldehyde, 5-bromo-
Indole-3-carboxaldehyde, 5-bromo-
5-Bromo-1H-indole-3-carboxaldehyde
5-Bromoindole-3-carboxaldehyde
5-Bromo-3-formylindole
5-Bromoindole-3-carbaldehyde
NSC 66831
Identifiers:
SMILES:
O=Cc1c[nH]c2ccc(Br)cc12
InChI:
InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H
Key Properties
Melting Point
205 °C @ Solvent: Water
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 | 224.06 g/mol | CAS Common Chemistry |
| 224.05699999999996 g/mol | RDKit | |
| 222.963275912 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CNC=2C=CC(Br)=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO/c10-7-1-2-9-8(3-7)6(5-12)4-11-9/h1-5,11H | CAS Common Chemistry |
| InChI Key | InChIKey=PEENKJZANBYXNB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Bromoindole-3-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 32.86 Ų | RDKit |
| LogP | 2.7429000000000006 | RDKit |
| Molar Refractivity | 51.38620000000002 | RDKit |
