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Molecule
1-Fluoro-4-Iodo-2-Nitrobenzene
CAS: 364-75-0 · C6H3FINO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 364-75-0
- Molecular Formula
- C6H3FINO2
- Molecular Mass
- 267.00 g/mol
Identifiers
CAS Registry Number
364-75-0
SMILES
O=[N+]([O-])c1cc(I)ccc1F
InChI Key
KUJTZQXHTBKAMO-UHFFFAOYSA-N
InChI
InChI=1S/C6H3FINO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H
Names and Synonyms
- 1-Fluoro-4-Iodo-2-Nitrobenzene Systematic Name
- Benzene, 1-fluoro-4-iodo-2-nitro- Synonym
- 1-Fluoro-4-iodo-2-nitrobenzene Synonym
- 2-Fluoro-5-iodonitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.00 g/mol | CAS Common Chemistry |
| 266.997 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(I)=CC=C1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H3FINO2/c7-5-2-1-4(8)3-6(5)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=KUJTZQXHTBKAMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Fluoro-4-iodo-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 | 2.3385 | RDKit |
| Molar Refractivity | 45.7714 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 266.919254556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 267.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H3FINO2.
