Back to Search
Molecule
2-Fluoro-1-Methoxy-4-Nitrobenzene
CAS: 455-93-6 · C7H6FNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 455-93-6
- Molecular Formula
- C7H6FNO3
- Molecular Mass
- 171.13 g/mol
Identifiers
CAS Registry Number
455-93-6
SMILES
COc1ccc([N+](=O)[O-])cc1F
InChI Key
XGMVTXUXZUPGGY-UHFFFAOYSA-N
InChI
InChI=1S/C7H6FNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3
Names and Synonyms
- 2-Fluoro-1-Methoxy-4-Nitrobenzene Systematic Name
- Benzene, 2-fluoro-1-methoxy-4-nitro- Synonym
- Anisole, 2-fluoro-4-nitro- Synonym
- 2-Fluoro-1-methoxy-4-nitrobenzene Synonym
- 3-Fluoro-4-methoxynitrobenzene Synonym
- 2-Fluoro-4-nitroanisole Synonym
- NSC 10335 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.13 g/mol | CAS Common Chemistry |
| 171.12699999999998 g/mol | RDKit | |
| 171.127 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC)C(F)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6FNO3/c1-12-7-3-2-5(9(10)11)4-6(7)8/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XGMVTXUXZUPGGY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104.6 °C | CAS Common Chemistry |
| Name | 2-Fluoro-1-methoxy-4-nitrobenzene | 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 | 52.370000000000005 Ų | RDKit |
| 52.37 Ų | RDKit | |
| 47.53 Ų | chempirical lib | |
| LogP | 1.7424999999999997 | RDKit |
| 1.7425 | RDKit | |
| Molar Refractivity | 39.606400000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 171.033171272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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
Convert
Quick conversion
MW = 171.13 g/mol. Edit any field — others recompute live.
