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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 Mass:
130.15 g/mol
Names and Synonyms:
Phthalazine
Phthalazine
2,3-Benzodiazine
Benzo[d]pyridazine
2,3-Diazanaphthalene
β-Phenodiazine
NSC 62484
NSC 63241
Identifiers:
SMILES:
c1ccc2cnncc2c1
InChI:
InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
Key Properties
Boiling Point
316 °C
CAS Common Chemistry
Melting Point
90.5 °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 | 130.15 g/mol | CAS Common Chemistry |
| 130.053098192 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phthalazine | CAS Common Chemistry |
| Boiling Point | 316 °C | CAS Common Chemistry |
| Canonical SMILES | N=1N=CC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=LFSXCDWNBUNEEM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90.5 °C | CAS Common Chemistry |
| Name | Phthalazine | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.6297999999999997 | RDKit |
| Molar Refractivity | 39.53800000000001 | RDKit |
