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Molecule
2-Fluoro-5-Nitrobenzaldehyde
CAS: 27996-87-8 · C7H4FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27996-87-8
- Molecular Formula
- C7H4FNO3
- Molecular Mass
- 169.11 g/mol
Identifiers
CAS Registry Number
27996-87-8
SMILES
O=Cc1cc([N+](=O)[O-])ccc1F
InChI Key
VVXFDFQEIRGULC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4FNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H
Names and Synonyms
- 2-Fluoro-5-Nitrobenzaldehyde Systematic Name
- Benzaldehyde, 2-fluoro-5-nitro- Synonym
- 2-Fluoro-5-nitrobenzaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.11 g/mol | CAS Common Chemistry |
| 169.111 g/mol | RDKit | |
| Canonical SMILES | O=CC1=CC(=CC=C1F)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4FNO3/c8-7-2-1-6(9(11)12)3-5(7)4-10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=VVXFDFQEIRGULC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 58-59 °C | CAS Common Chemistry |
| Name | 2-Fluoro-5-nitrobenzaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 60.209999999999994 Ų | RDKit |
| 60.21 Ų | RDKit | |
| 55.37 Ų | chempirical lib | |
| LogP | 1.5464 | RDKit |
| Molar Refractivity | 38.44190000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 169.017521208 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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0 ppm
| 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 = 169.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4FNO3.
