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5-Bromo-1-Methyl-1H-Indole
CAS: 10075-52-2 | C9H8BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10075-52-2
Molecular Formula:
C9H8BrN
Molecular Mass:
210.07 g/mol
Names and Synonyms:
5-Bromo-1-Methyl-1H-Indole
1H-Indole, 5-bromo-1-methyl-
Indole, 5-bromo-1-methyl-
5-Bromo-1-methyl-1H-indole
1-Methyl-5-bromoindole
N-Methyl-5-bromoindole
5-Bromo-1-methylindole
NSC 143238
Identifiers:
SMILES:
Cn1ccc2cc(Br)ccc21
InChI:
InChI=1S/C9H8BrN/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,1H3
Key Properties
Melting Point
42-43 °C
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 | 210.07 g/mol | CAS Common Chemistry |
| 210.07399999999998 g/mol | RDKit | |
| 208.984011356 g/mol | RDKit | |
| 210.074 g/mol | RDKit | |
| 211.082 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1C=CC2=C(C=CN2C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8BrN/c1-11-5-4-7-6-8(10)2-3-9(7)11/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SBOITLSQLQGSLO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 42-43 °C | CAS Common Chemistry |
| Name | 5-Bromo-1-methyl-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| 0 | RDKit | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| 1 | chempirical lib | |
| Topological Polar Surface Area | 4.93 Ų | RDKit |
| 12.0 Ų | chempirical lib | |
| LogP | 2.940800000000001 | RDKit |
| 2.9408 | RDKit | |
| 2.42 | chempirical lib | |
| Molar Refractivity | 50.619000000000014 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.22 | chempirical lib |
Related Molecules
Other compounds with formula C9H8BrN
