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Benzaldehyde, 2-Chloro-6-Fluoro-, Oxime
CAS: 443-33-4 | C7H5ClFNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
443-33-4
Molecular Formula:
C7H5ClFNO
Molecular Mass:
173.57 g/mol
Names and Synonyms:
Benzaldehyde, 2-Chloro-6-Fluoro-, Oxime
Benzaldehyde, 2-chloro-6-fluoro-, oxime
2-Chloro-6-fluorobenzaldehyde oxime
2-Chloro-6-fluorobenzaldoxime
Identifiers:
SMILES:
ON=Cc1c(F)cccc1Cl
InChI:
InChI=1S/C7H5ClFNO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H
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 | 173.57 g/mol | CAS Common Chemistry |
| 173.57399999999998 g/mol | RDKit | |
| 173.00436968 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(Cl)=C1C=NO | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClFNO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H | CAS Common Chemistry |
| InChI Key | InChIKey=OBJHLLOVMKKXDI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzaldehyde, 2-chloro-6-fluoro-, oxime | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.2872000000000003 | RDKit |
| Molar Refractivity | 40.79050000000001 | RDKit |
