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Molecule
7-Fluoroquinazolin-4(3H)-One
CAS: 16499-57-3 · C8H5FN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 16499-57-3
- Molecular Formula
- C8H5FN2O
- Molecular Mass
- 164.14 g/mol
Identifiers
CAS Registry Number
16499-57-3
SMILES
Oc1ncnc2cc(F)ccc12
InChI Key
KCORZHJVTZIZFD-UHFFFAOYSA-N
InChI
InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12)
Names and Synonyms
- 7-Fluoroquinazolin-4(3H)-One Synonym
- 4(3H)-Quinazolinone, 7-fluoro- Synonym
- 4(1H)-Quinazolinone, 7-fluoro- Synonym
- 7-Fluoro-4(3H)-quinazolinone Synonym
- 7-Fluoro-3,4-dihydroquinazolin-4-one Synonym
- 7-Fluoro-3H-quinazolin-4-one Synonym
- 7-Fluoroquinazolin-4(3H)-one Synonym
- 7-Fluoroquinazolin-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.14 g/mol | CAS Common Chemistry |
| 164.139 g/mol | RDKit | |
| Canonical SMILES | O=C1N=CNC2=CC(F)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5FN2O/c9-5-1-2-6-7(3-5)10-4-11-8(6)12/h1-4H,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=KCORZHJVTZIZFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 221 °C | CAS Common Chemistry |
| Name | 7-Fluoroquinazolin-4(3H)-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| 46.01 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 1.4745 | RDKit |
| Molar Refractivity | 41.160800000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.038591 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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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 = 164.14 g/mol. Edit any field — others recompute live.
