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Molecule
1-Chloro-3-Fluoro-2-Nitrobenzene
CAS: 64182-61-2 · C6H3ClFNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64182-61-2
- Molecular Formula
- C6H3ClFNO2
- Molecular Mass
- 175.55 g/mol
Identifiers
CAS Registry Number
64182-61-2
SMILES
O=[N+]([O-])c1c(F)cccc1Cl
InChI Key
GOIUPLBHNRTTIO-UHFFFAOYSA-N
InChI
InChI=1S/C6H3ClFNO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H
Names and Synonyms
- 1-Chloro-3-Fluoro-2-Nitrobenzene Systematic Name
- Benzene, 1-chloro-3-fluoro-2-nitro- Synonym
- 1-Chloro-3-fluoro-2-nitrobenzene Synonym
- 2-Chloro-6-fluoronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 175.55 g/mol | CAS Common Chemistry |
| 175.546 g/mol | RDKit | |
| 175.543 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C(F)=CC=CC1Cl | CAS Common Chemistry |
| InChI | InChI=1S/C6H3ClFNO2/c7-4-2-1-3-5(8)6(4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GOIUPLBHNRTTIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Chloro-3-fluoro-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.3873000000000006 | RDKit |
| 2.3873 | RDKit | |
| Molar Refractivity | 38.06440000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 174.983634236 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
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 = 175.55 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3ClFNO2.
