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6-Bromo-5-Methyl-1H-Indole
CAS: 248602-16-6 | C9H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
248602-16-6
Molecular Formula:
C9H8BrN
Molecular Mass:
210.07 g/mol
Names and Synonyms:
6-Bromo-5-Methyl-1H-Indole
1H-Indole, 6-bromo-5-methyl-
6-Bromo-5-methyl-1H-indole
6-Bromo-5-methylindole
Identifiers:
SMILES:
Cc1cc2cc[nH]c2cc1Br
InChI:
InChI=1S/C9H8BrN/c1-6-4-7-2-3-11-9(7)5-8(6)10/h2-5,11H,1H3
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 | 210.07 g/mol | CAS Common Chemistry |
| 210.07399999999998 g/mol | RDKit | |
| 208.984011356 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 50.73570000000002 | RDKit |
