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Molecule
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
Identifiers
CAS Registry Number
253-52-1
SMILES
c1ccc2cnncc2c1
InChI Key
LFSXCDWNBUNEEM-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2/c1-2-4-8-6-10-9-5-7(8)3-1/h1-6H
Names and Synonyms
- Phthalazine Common Name
- Phthalazine Synonym
- 2,3-Benzodiazine Synonym
- Benzo[d]pyridazine Synonym
- 2,3-Diazanaphthalene Synonym
- β-Phenodiazine Synonym
- NSC 62484 Synonym
- NSC 63241 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.15 g/mol | CAS Common Chemistry |
| 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 |
| 24.72 Ų | chempirical lib | |
| LogP | 1.6297999999999997 | RDKit |
| 1.6298 | RDKit | |
| Molar Refractivity | 39.53800000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 130.053098192 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
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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 = 130.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2.
