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Phthalazine
CAS: 253-52-1 | C8H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
253-52-1
Molecular Formula:
C8H6N2
Molecular Weight:
130.15 g/mol
Names and Synonyms:
Phthalazine
NSC 63241
NSC 62484
β-Phenodiazine
2,3-Diazanaphthalene
Benzo[d]pyridazine
2,3-Benzodiazine
Phthalazine
Identifiers:
SMILES:
c1ccc2cnncc2c1
InChI:
InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
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 |
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.15 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 25.78 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6297999999999997 | RDKit |
| molecular_mass | 130.15 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phthalazine None | Legacy Database |
| cas-boiling-point | 316 °C None | Legacy Database |
| cas-canonical-smile | N=1N=CC=2C=CC=CC2C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H None | Legacy Database |
| cas-inchi-key | InChIKey=LFSXCDWNBUNEEM-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 90.5 °C None | Legacy Database |
| cas-name | Phthalazine None | Legacy Database |
| wikipedia-name | Phthalazine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.53800000000001 | RDKit |
