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Molecule
4-Bromo-1-Chloroisoquinoline
CAS: 66728-98-1 · C9H5BrClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 66728-98-1
- Molecular Formula
- C9H5BrClN
- Molecular Mass
- 242.50 g/mol
Identifiers
CAS Registry Number
66728-98-1
SMILES
Clc1ncc(Br)c2ccccc12
InChI Key
HRWILRGBDZGABZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H
Names and Synonyms
- 4-Bromo-1-Chloroisoquinoline Synonym
- Isoquinoline, 4-bromo-1-chloro- Synonym
- 4-Bromo-1-chloroisoquinoline Synonym
- 1-Chloro-4-bromoisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 242.50 g/mol | CAS Common Chemistry |
| 242.503 g/mol | RDKit | |
| 242.5 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NC=C(Br)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5BrClN/c10-8-5-12-9(11)7-4-2-1-3-6(7)8/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=HRWILRGBDZGABZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 97 °C (decomp) | CAS Common Chemistry |
| Name | 4-Bromo-1-chloroisoquinoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 3.6507000000000014 | RDKit |
| 3.6507 | RDKit | |
| Molar Refractivity | 54.45300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 240.92938894 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 242.50 g/mol. Edit any field — others recompute live.
