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Molecule
1-Chloro-2,3-Difluoro-5-Nitrobenzene
CAS: 53780-44-2 · C6H2ClF2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53780-44-2
- Molecular Formula
- C6H2ClF2NO2
- Molecular Mass
- 193.54 g/mol
Identifiers
CAS Registry Number
53780-44-2
SMILES
O=[N+]([O-])c1cc(F)c(F)c(Cl)c1
InChI Key
BSKCLLCICPDISV-UHFFFAOYSA-N
InChI
InChI=1S/C6H2ClF2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H
Names and Synonyms
- 1-Chloro-2,3-Difluoro-5-Nitrobenzene Synonym
- Benzene, 1-chloro-2,3-difluoro-5-nitro- Synonym
- 1-Chloro-2,3-difluoro-5-nitrobenzene Synonym
- 5-Chloro-3,4-difluoronitrobenzene Synonym
- 3-Chloro-4,5-difluoronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.54 g/mol | CAS Common Chemistry |
| 193.536 g/mol | RDKit | |
| 193.533 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C1=CC(F)=C(F)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H2ClF2NO2/c7-4-1-3(10(11)12)2-5(8)6(4)9/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=BSKCLLCICPDISV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-2,3-difluoro-5-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 43.14 Ų | RDKit |
| LogP | 2.5264000000000006 | RDKit |
| 2.5264 | RDKit | |
| Molar Refractivity | 38.02240000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 192.974212424 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 = 193.54 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2ClF2NO2.
