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3-(2-Bromoethyl)Indole
CAS: 3389-21-7 | C10H10BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3389-21-7
Molecular Formula:
C10H10BrN
Molecular Mass:
224.10 g/mol
Names and Synonyms:
3-(2-Bromoethyl)Indole
1H-Indole, 3-(2-bromoethyl)-
Indole, 3-(2-bromoethyl)-
3-(2-Bromoethyl)-1H-indole
3-(2-Bromoethyl)indole
3-(Bromoethyl)-1H-indole
2-(3-Indolyl)ethyl bromide
1-Bromo-2-(3-indolyl)ethane
Identifiers:
SMILES:
BrCCc1c[nH]c2ccccc12
InChI:
InChI=1S/C10H10BrN/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2
Key Properties
Melting Point
96-97 °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 | 224.10 g/mol | CAS Common Chemistry |
| 224.10100000000003 g/mol | RDKit | |
| 222.99966142 g/mol | RDKit | |
| Canonical SMILES | BrCCC1=CNC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C10H10BrN/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NTLAICDKHHQUGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 96-97 °C | CAS Common Chemistry |
| Name | 3-(2-Bromoethyl)indole | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.79 Ų | RDKit |
| LogP | 3.1053000000000006 | RDKit |
| Molar Refractivity | 55.796700000000016 | RDKit |
