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Benzoyl Fluoride
CAS: 455-32-3 | C7H5FO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
455-32-3
Molecular Formula:
C7H5FO
Molecular Weight:
124.11399999999995 g/mol
Names and Synonyms:
Benzoyl Fluoride
Benzoyl fluoride
Identifiers:
SMILES:
O=C(F)c1ccccc1
InChI:
InChI=1S/C7H5FO/c8-7(9)6-4-2-1-3-5-6/h1-5H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.11399999999995 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.032443 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 17.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7963 | RDKit |
| molecular_mass | 124.11 g/mol | Legacy Database |
| density | 1.16 g/cm³ | Legacy Database |
| cas-boiling-point | 154.5 °C None | Legacy Database |
| cas-canonical-smile | O=C(F)C=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.155 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H5FO/c8-7(9)6-4-2-1-3-5-6/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=HPMLGNIUXVXALD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -28 °C None | Legacy Database |
| cas-name | Benzoyl fluoride None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.880499999999998 | RDKit |
