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Molecule
6-Bromo-5-Methyl-1H-Indole
CAS: 248602-16-6 · C9H8BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 248602-16-6
- Molecular Formula
- C9H8BrN
- Molecular Mass
- 210.07 g/mol
Identifiers
CAS Registry Number
248602-16-6
SMILES
Cc1cc2cc[nH]c2cc1Br
InChI Key
DZPFAUCRIATHQM-UHFFFAOYSA-N
InChI
InChI=1S/C9H8BrN/c1-6-4-7-2-3-11-9(7)5-8(6)10/h2-5,11H,1H3
Names and Synonyms
- 6-Bromo-5-Methyl-1H-Indole Synonym
- 1H-Indole, 6-bromo-5-methyl- Synonym
- 6-Bromo-5-methyl-1H-indole Synonym
- 6-Bromo-5-methylindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.07 g/mol | CAS Common Chemistry |
| 210.07399999999998 g/mol | RDKit | |
| 210.074 g/mol | RDKit | |
| 211.082 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=CC=2NC=CC2C=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrN/c1-6-4-7-2-3-11-9(7)5-8(6)10/h2-5,11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DZPFAUCRIATHQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Bromo-5-methyl-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.2388200000000014 | RDKit |
| 3.2388 | RDKit | |
| Molar Refractivity | 50.73570000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 208.984011356 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 210.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8BrN.
