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NSC 102765
CAS: 824-75-9 | C7H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
824-75-9
Molecular Formula:
C7H6FNO
Molecular Weight:
139.129 g/mol
Names and Synonyms:
NSC 102765
4-Fluorobenzamide
Benzamide, 4-fluoro-
Benzamide, p-fluoro-
4-Fluorobenzamide
p-Fluorobenzamide
p-Fluorobenzoic acid amide
Identifiers:
SMILES:
NC(=O)c1ccc(F)cc1
InChI:
InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10)
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 | 139.13 g/mol | Legacy Database |
| cas-canonical-smile | O=C(N)C1=CC=C(F)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6FNO/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H2,9,10) None | Legacy Database |
| cas-inchi-key | InChIKey=VNDHYTGVCGVETQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 155.5 °C None | Legacy Database |
| cas-name | 4-Fluorobenzamide None | Legacy Database |
| LogP | 0.9246000000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.129 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.043342032 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 43.09 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.91790000000001 | RDKit |
