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Molecule
3-Chloroisoquinoline
CAS: 19493-45-9 · C9H6ClN
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19493-45-9
- Molecular Formula
- C9H6ClN
- Molecular Mass
- 163.61 g/mol
Identifiers
CAS Registry Number
19493-45-9
SMILES
Clc1cc2ccccc2cn1
InChI Key
CPCMFADZMOYDSZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H
Names and Synonyms
- 3-Chloroisoquinoline Systematic Name
- Isoquinoline, 3-chloro- Synonym
- 3-Chloroisoquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.61 g/mol | CAS Common Chemistry |
| 163.60699999999997 g/mol | RDKit | |
| 163.607 g/mol | RDKit | |
| 163.604 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=CC2=CC=CC=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H6ClN/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=CPCMFADZMOYDSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45-46 °C | CAS Common Chemistry |
| Name | 3-Chloroisoquinoline | 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 | 2.888200000000001 | RDKit |
| 2.8882 | RDKit | |
| Molar Refractivity | 46.75300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.018876872 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 163.61 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H6ClN.
