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Molecule
1,4-Dichlorophthalazine
CAS: 4752-10-7 · C8H4Cl2N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4752-10-7
- Molecular Formula
- C8H4Cl2N2
- Molecular Mass
- 199.04 g/mol
Identifiers
CAS Registry Number
4752-10-7
SMILES
Clc1nnc(Cl)c2ccccc12
InChI Key
ODCNAEMHGMYADO-UHFFFAOYSA-N
InChI
InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H
Names and Synonyms
- 1,4-Dichlorophthalazine Synonym
- Phthalazine, 1,4-dichloro- Synonym
- 1,4-Dichlorophthalazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.04 g/mol | CAS Common Chemistry |
| 199.04000000000002 g/mol | RDKit | |
| 199.034 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=NN=C(Cl)C=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=ODCNAEMHGMYADO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 163 °C | CAS Common Chemistry |
| Name | 1,4-Dichlorophthalazine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.9366000000000003 | RDKit |
| 2.9366 | RDKit | |
| Molar Refractivity | 49.55800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 197.975153488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 199.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4Cl2N2.
