Back to Search
Molecule
5-Nitrobenzotrifluoride
CAS: 98-46-4 · C7H4F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 98-46-4
- Molecular Formula
- C7H4F3NO2
- Molecular Mass
- 191.11 g/mol
Identifiers
CAS Registry Number
98-46-4
SMILES
O=[N+]([O-])c1cccc(C(F)(F)F)c1
InChI Key
WHNAMGUAXHGCHH-UHFFFAOYSA-N
InChI
InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H
Names and Synonyms
- 5-Nitrobenzotrifluoride Systematic Name
- Benzene, 1-nitro-3-(trifluoromethyl)- Synonym
- Toluene, α,α,α-trifluoro-m-nitro- Synonym
- 1-Nitro-3-(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)nitrobenzene Synonym
- α,α,α-Trifluoro-m-nitrotoluene Synonym
- m-Nitrobenzotrifluoride Synonym
- 3-(Trifluoromethyl)nitrobenzene Synonym
- 3-Nitrobenzotrifluoride Synonym
- m-Nitro-α,α,α-trifluorotoluene Synonym
- 3-(Trifluoromethyl)-1-nitrobenzene Synonym
- 3-Nitro-1-(trifluoromethyl)benzene Synonym
- α,α,α-Trifluoro-3-nitrotoluene Synonym
- 5-Nitrobenzotrifluoride Synonym
- NSC 10313 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.11 g/mol | CAS Common Chemistry |
| 191.10799999999995 g/mol | RDKit | |
| 191.108 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.437 g/cm3 @ 15.5 °C | CAS Common Chemistry | |
| Boiling Point | 203 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H4F3NO2/c8-7(9,10)5-2-1-3-6(4-5)11(12)13/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=WHNAMGUAXHGCHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2.4 °C | CAS Common Chemistry |
| Name | 5-Nitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 2.613600000000001 | RDKit |
| 2.6136 | RDKit | |
| Molar Refractivity | 38.09840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 191.019413028 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 = 191.11 g/mol; density = 1.440 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4F3NO2.
