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Molecule
1,3,5-Trifluoro-2-Nitrobenzene
CAS: 315-14-0 · C6H2F3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 315-14-0
- Molecular Formula
- C6H2F3NO2
- Molecular Mass
- 177.08 g/mol
Identifiers
CAS Registry Number
315-14-0
SMILES
O=[N+]([O-])c1c(F)cc(F)cc1F
InChI Key
PWRFDGYYJWQIAB-UHFFFAOYSA-N
InChI
InChI=1S/C6H2F3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H
Names and Synonyms
- 1,3,5-Trifluoro-2-Nitrobenzene Systematic Name
- Benzene, 1,3,5-trifluoro-2-nitro- Synonym
- 1,3,5-Trifluoro-2-nitrobenzene Synonym
- 2,4,6-Trifluoronitrobenzene Synonym
- 2,4,6-Trifluoro-1-nitrobenzene Synonym
- NSC 10247 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.08 g/mol | CAS Common Chemistry |
| 177.081 g/mol | RDKit | |
| Boiling Point | 183.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C(F)=CC(F)=CC1F | CAS Common Chemistry |
| InChI | InChI=1S/C6H2F3NO2/c7-3-1-4(8)6(10(11)12)5(9)2-3/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=PWRFDGYYJWQIAB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 3.5 °C | CAS Common Chemistry |
| Name | 1,3,5-Trifluoro-2-nitrobenzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.0120999999999998 | RDKit |
| 2.0121 | RDKit | |
| Molar Refractivity | 32.970400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 177.003762964 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 177.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H2F3NO2.
