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Molecule
Benzaldehyde, 2,6-Difluoro-, Oxime
CAS: 19064-16-5 · C7H5F2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19064-16-5
- Molecular Formula
- C7H5F2NO
- Molecular Mass
- 157.12 g/mol
Identifiers
CAS Registry Number
19064-16-5
SMILES
ON=Cc1c(F)cccc1F
InChI Key
PGWOZJHFLGQGDU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5F2NO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H
Names and Synonyms
- Benzaldehyde, 2,6-Difluoro-, Oxime Systematic Name
- Benzaldehyde, 2,6-difluoro-, oxime Synonym
- 2,6-Difluorobenzaldehyde oxime Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.12 g/mol | CAS Common Chemistry |
| 157.11899999999997 g/mol | RDKit | |
| 157.119 g/mol | RDKit | |
| Canonical SMILES | FC1=CC=CC(F)=C1C=NO | CAS Common Chemistry |
| InChI | InChI=1S/C7H5F2NO/c8-6-2-1-3-7(9)5(6)4-10-11/h1-4,11H | CAS Common Chemistry |
| InChI Key | InChIKey=PGWOZJHFLGQGDU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.5-115 °C | CAS Common Chemistry |
| Name | Benzaldehyde, 2,6-difluoro-, 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 | 1.7729 | RDKit |
| Molar Refractivity | 35.738500000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.03392022 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 157.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5F2NO.
