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Molecule
4-Bromoisoquinoline
CAS: 1532-97-4 · C9H6BrN
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1532-97-4
- Molecular Formula
- C9H6BrN
- Molecular Mass
- 208.06 g/mol
Identifiers
CAS Registry Number
1532-97-4
SMILES
Brc1cncc2ccccc12
InChI Key
SCRBSGZBTHKAHU-UHFFFAOYSA-N
InChI
InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H
Names and Synonyms
- 4-Bromoisoquinoline Synonym
- Isoquinoline, 4-bromo- Synonym
- 4-Bromoisoquinoline Synonym
- NSC 56333 Synonym
- 4-Isoquinolinyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.06 g/mol | CAS Common Chemistry |
| 208.05800000000002 g/mol | RDKit | |
| 208.058 g/mol | RDKit | |
| Boiling Point | 282.5 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CN=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6BrN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=SCRBSGZBTHKAHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41.5 °C | CAS Common Chemistry |
| Name | 4-Bromoisoquinoline | 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 |
| 12.36 Ų | chempirical lib | |
| LogP | 2.997300000000001 | RDKit |
| 2.9973 | RDKit | |
| Molar Refractivity | 49.44300000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 206.968361292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 208.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6BrN.
