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Molecule
4-Bromoindole
CAS: 52488-36-5 · C8H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 52488-36-5
- Molecular Formula
- C8H6BrN
- Molecular Mass
- 196.05 g/mol
Identifiers
CAS Registry Number
52488-36-5
SMILES
Brc1cccc2[nH]ccc12
InChI Key
GRJZJFUBQYULKL-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H
Names and Synonyms
- 4-Bromoindole Systematic Name
- 1H-Indole, 4-bromo- Synonym
- Indole, 4-bromo- Synonym
- 4-Bromo-1H-indole Synonym
- 4-Bromoindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.05 g/mol | CAS Common Chemistry |
| 196.047 g/mol | RDKit | |
| 197.055 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=CC=CC=2NC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrN/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5,10H | CAS Common Chemistry |
| InChI Key | InChIKey=GRJZJFUBQYULKL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 15 °C | CAS Common Chemistry |
| Name | 4-Bromoindole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 2.9304000000000006 | RDKit |
| 2.9304 | RDKit | |
| Molar Refractivity | 45.998700000000014 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 194.968361292 g/mol | RDKit |
| Boiling Point | 96 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 196.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6BrN.
