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1-Fluoro-3-Nitrobenzene
CAS: 402-67-5 | C6H4FNO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
402-67-5
Molecular Formula:
C6H4FNO2
Molecular Mass:
141.10 g/mol
Names and Synonyms:
1-Fluoro-3-Nitrobenzene
Benzene, 1-fluoro-3-nitro-
1-Fluoro-3-nitrobenzene
m-Fluoronitrobenzene
3-Fluoronitrobenzene
m-Nitrofluorobenzene
3-Nitrofluorobenzene
3-Fluoro-1-nitrobenzene
m-Nitrobenzofluoride
NSC 60651
1-Nitro-3-fluorobenzene
Identifiers:
SMILES:
O=[N+]([O-])c1cccc(F)c1
InChI:
InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H
Key Properties
Boiling Point
199 °C
CAS Common Chemistry
Melting Point
41 °C
CAS Common Chemistry
Density
1.33 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 141.10 g/mol | CAS Common Chemistry |
| 141.10099999999997 g/mol | RDKit | |
| 141.022606588 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.3272 g/cm3 @ Temp: 17.2 °C | CAS Common Chemistry | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=CC=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4FNO2/c7-5-2-1-3-6(4-5)8(9)10/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WMASLRCNNKMRFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 41 °C | CAS Common Chemistry |
| Name | 1-Fluoro-3-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 1.7339 | RDKit |
| Molar Refractivity | 33.0544 | RDKit |
