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[C(Z)]-4-Fluorobenzaldehyde Oxime
CAS: 588-95-4 | C7H6FNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
588-95-4
Molecular Formula:
C7H6FNO
Molecular Weight:
139.129 g/mol
Names and Synonyms:
[C(Z)]-4-Fluorobenzaldehyde Oxime
(Z)-4-Fluorobenzaldehyde oxime
[C(Z)]-4-Fluorobenzaldehyde oxime
Benzaldehyde, p-fluoro-, oxime, (Z)-
Benzaldehyde, 4-fluoro-, oxime, [C(Z)]-
Identifiers:
SMILES:
O/N=Cc1ccc(F)cc1
InChI:
InChI=1S/C7H6FNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5-
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 | FC1=CC=C(C=NO)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C7H6FNO/c8-7-3-1-6(2-4-7)5-9-10/h1-5,10H/b9-5- None | Legacy Database |
| cas-inchi-key | InChIKey=FSKSLWXDUJVTHE-UITAMQMPSA-N None | Legacy Database |
| cas-name | [C(Z)]-4-Fluorobenzaldehyde oxime None | Legacy Database |
| LogP | 1.6338 | 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 | 2 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 | 32.59 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.78050000000001 | RDKit |
