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1,4-Dichlorophthalazine
CAS: 4752-10-7 | C8H4Cl2N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4752-10-7
Molecular Formula:
C8H4Cl2N2
Molecular Mass:
199.04 g/mol
Names and Synonyms:
1,4-Dichlorophthalazine
Phthalazine, 1,4-dichloro-
1,4-Dichlorophthalazine
Identifiers:
SMILES:
Clc1nnc(Cl)c2ccccc12
InChI:
InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H
Key Properties
Melting Point
163 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 199.04 g/mol | CAS Common Chemistry |
| 199.04000000000002 g/mol | RDKit | |
| 197.975153488 g/mol | RDKit | |
| 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 |
| LogP | 2.9366000000000003 | RDKit |
| Molar Refractivity | 49.55800000000001 | RDKit |
