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5-Bromo-1H-Indole-3-Carboxylic Acid
CAS: 10406-06-1 | C9H6BrNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10406-06-1
Molecular Formula:
C9H6BrNO2
Molecular Mass:
240.06 g/mol
Names and Synonyms:
5-Bromo-1H-Indole-3-Carboxylic Acid
1H-Indole-3-carboxylic acid, 5-bromo-
Indole-3-carboxylic acid, 5-bromo-
5-Bromo-1H-indole-3-carboxylic acid
5-Bromoindole-3-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1c[nH]c2ccc(Br)cc12
InChI:
InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13)
Key Properties
Melting Point
238-240 °C (decomp)
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 | 240.06 g/mol | CAS Common Chemistry |
| 240.05599999999998 g/mol | RDKit | |
| 238.958190532 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CNC=2C=CC(Br)=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrNO2/c10-5-1-2-8-6(3-5)7(4-11-8)9(12)13/h1-4,11H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=JVZMBSGNSAHFCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 238-240 °C (decomp) | CAS Common Chemistry |
| Name | 5-Bromo-1H-indole-3-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 53.089999999999996 Ų | RDKit |
| LogP | 2.6286000000000005 | RDKit |
| Molar Refractivity | 52.958000000000006 | RDKit |
