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Molecule
1,3-Dichloroisoquinoline
CAS: 7742-73-6 · C9H5Cl2N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7742-73-6
- Molecular Formula
- C9H5Cl2N
- Molecular Mass
- 198.05 g/mol
Identifiers
CAS Registry Number
7742-73-6
SMILES
Clc1cc2ccccc2c(Cl)n1
InChI Key
BRGZEQXWZWBPJH-UHFFFAOYSA-N
InChI
InChI=1S/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H
Names and Synonyms
- 1,3-Dichloroisoquinoline Synonym
- Isoquinoline, 1,3-dichloro- Synonym
- 1,3-Dichloroisoquinoline Synonym
- NSC 170843 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.05 g/mol | CAS Common Chemistry |
| 198.05199999999996 g/mol | RDKit | |
| 198.052 g/mol | RDKit | |
| 198.046 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1N=C(Cl)C=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H5Cl2N/c10-8-5-6-3-1-2-4-7(6)9(11)12-8/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=BRGZEQXWZWBPJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 123 °C | CAS Common Chemistry |
| Name | 1,3-Dichloroisoquinoline | 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 | 3.5416000000000007 | RDKit |
| 3.5416 | RDKit | |
| Molar Refractivity | 51.76300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 196.97990452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 198.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H5Cl2N.
