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Molecule
4-Fluoro-1-Iodo-2-Nitrobenzene
CAS: 364-77-2 · C6H3FINO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 364-77-2
- Molecular Formula
- C6H3FINO2
- Molecular Mass
- 267.00 g/mol
Identifiers
CAS Registry Number
364-77-2
SMILES
O=[N+]([O-])c1cc(F)ccc1I
InChI Key
ANPFMDLUEWNKIM-UHFFFAOYSA-N
InChI
InChI=1S/C6H3FINO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H
Names and Synonyms
- 4-Fluoro-1-Iodo-2-Nitrobenzene Systematic Name
- Benzene, 4-fluoro-1-iodo-2-nitro- Synonym
- 4-Fluoro-1-iodo-2-nitrobenzene Synonym
- 5-Fluoro-2-iodonitrobenzene Synonym
- 2-Iodo-5-fluoronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 267.00 g/mol | CAS Common Chemistry |
| 266.99699999999996 g/mol | RDKit | |
| 266.997 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(F)=CC=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C6H3FINO2/c7-4-1-2-5(8)6(3-4)9(10)11/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ANPFMDLUEWNKIM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Fluoro-1-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 | 2.3385000000000007 | RDKit |
| 2.3385 | RDKit | |
| Molar Refractivity | 45.771400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 266.919254556 g/mol | RDKit |
| Boiling Point | 126-128 °C @ 9.8 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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.
