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5,7-Difluoro-4(3H)-Quinazolinone
CAS: 379228-58-7 | C8H4F2N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
379228-58-7
Molecular Formula:
C8H4F2N2O
Molecular Mass:
182.13 g/mol
Names and Synonyms:
5,7-Difluoro-4(3H)-Quinazolinone
4(3H)-Quinazolinone, 5,7-difluoro-
4(1H)-Quinazolinone, 5,7-difluoro-
5,7-Difluoro-4(3H)-quinazolinone
5,7-Difluoro-3,4-dihydroquinazolin-4-one
5,7-Difluoroquinazolin-4(3H)-one
Identifiers:
SMILES:
Oc1ncnc2cc(F)cc(F)c12
InChI:
InChI=1S/C8H4F2N2O/c9-4-1-5(10)7-6(2-4)11-3-12-8(7)13/h1-3H,(H,11,12,13)
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 | 182.13 g/mol | CAS Common Chemistry |
| 182.129 g/mol | RDKit | |
| 182.029169188 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC=2C=C(F)C=C(F)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H4F2N2O/c9-4-1-5(10)7-6(2-4)11-3-12-8(7)13/h1-3H,(H,11,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=DIQRRDUOMDYXDK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5,7-Difluoro-4(3H)-quinazolinone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 46.010000000000005 Ų | RDKit |
| LogP | 1.6135999999999997 | RDKit |
| Molar Refractivity | 41.118800000000014 | RDKit |
