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6-Bromoquinoline
CAS: 5332-25-2 | C9H6BrN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5332-25-2
Molecular Formula:
C9H6BrN
Molecular Mass:
208.06 g/mol
Names and Synonyms:
6-Bromoquinoline
Quinoline, 6-bromo-
6-Bromoquinoline
NSC 3996
Identifiers:
SMILES:
Brc1ccc2ncccc2c1
InChI:
InChI=1S/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H
Key Properties
Boiling Point
281 °C
CAS Common Chemistry
Melting Point
24 °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 | 208.06 g/mol | CAS Common Chemistry |
| 208.058 g/mol | RDKit | |
| 206.968361292 g/mol | RDKit | |
| Boiling Point | 281 °C | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC2=NC=CC=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrN/c10-8-3-4-9-7(6-8)2-1-5-11-9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=IFIHYLCUKYCKRH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | 6-Bromoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.997300000000001 | RDKit |
| Molar Refractivity | 49.44300000000002 | RDKit |
