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1(2H)-Phthalazinone
CAS: 119-39-1 | C8H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
119-39-1
Molecular Formula:
C8H6N2O
Molecular Weight:
146.14899999999997 g/mol
Names and Synonyms:
1(2H)-Phthalazinone
1-Hydroxy-2,3-benzodiazine
2H-Phthalaz-1-one
NSC 52567
NSC 10432
ICX 56225770
1-Oxophthalazine
1-Hydroxyphthalazine
Phthalazin-1-one
Phthalazinone
1-Phthalazinol
1(2H)-Phthalazinone
Identifiers:
SMILES:
Oc1nncc2ccccc12
InChI:
InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NN=CC=2C=CC=CC21 None | Legacy Database |
| cas-inchi | InChI=1S/C8H6N2O/c11-8-7-4-2-1-3-6(7)5-9-10-8/h1-5H,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=IJAPPYDYQCXOEF-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 188 °C None | Legacy Database |
| cas-name | 1(2H)-Phthalazinone None | Legacy Database |
| LogP | 1.3354 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.14899999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.048012812 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 46.010000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.20280000000002 | RDKit |
