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Molecule
Benzaldehyde, 2-Chloro-6-Fluoro-, Oxime
CAS: 443-33-4 · C7H5ClFNO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 443-33-4
- Molecular Formula
- C7H5ClFNO
- Molecular Mass
- 173.57 g/mol
Identifiers
CAS Registry Number
443-33-4
SMILES
ON=Cc1c(F)cccc1Cl
InChI Key
OBJHLLOVMKKXDI-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClFNO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H
Names and Synonyms
- Benzaldehyde, 2-Chloro-6-Fluoro-, Oxime Systematic Name
- Benzaldehyde, 2-chloro-6-fluoro-, oxime Synonym
- 2-Chloro-6-fluorobenzaldehyde oxime Synonym
- 2-Chloro-6-fluorobenzaldoxime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 173.57 g/mol | CAS Common Chemistry |
| 173.57399999999998 g/mol | RDKit | |
| 173.574 g/mol | RDKit | |
| 173.571 g/mol | chempirical lib | |
| 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 |
| 2.2872 | RDKit | |
| Molar Refractivity | 40.79050000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 173.00436968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 173.57 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClFNO.
