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2-Nitro-4-(Trifluoromethyl)Benzeneacetonitrile
CAS: 13544-06-4 | C9H5F3N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13544-06-4
Molecular Formula:
C9H5F3N2O2
Molecular Mass:
230.14 g/mol
Names and Synonyms:
2-Nitro-4-(Trifluoromethyl)Benzeneacetonitrile
Benzeneacetonitrile, 2-nitro-4-(trifluoromethyl)-
Acetonitrile, (α,α,α-trifluoro-2-nitro-p-tolyl)-
2-Nitro-4-(trifluoromethyl)benzeneacetonitrile
4-Trifluoromethyl-2-nitrobenzeneacetonitrile
(2-Nitro-4-trifluoromethylphenyl)acetonitrile
2-[2-Nitro-4-(trifluoromethyl)phenyl]acetonitrile
Identifiers:
SMILES:
N#CCc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI:
InChI=1S/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2
Key Properties
Boiling Point
134-138 °C
CAS Common Chemistry
Melting Point
37-38 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 230.14 g/mol | CAS Common Chemistry |
| 230.14499999999995 g/mol | RDKit | |
| 230.03031206 g/mol | RDKit | |
| Boiling Point | 134-138 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CC=C(C=C1N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C9H5F3N2O2/c10-9(11,12)7-2-1-6(3-4-13)8(5-7)14(15)16/h1-2,5H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CSRSFUABKGQLSY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 37-38 °C | CAS Common Chemistry |
| Name | 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 66.92999999999999 Ų | RDKit |
| LogP | 2.679680000000001 | RDKit |
| Molar Refractivity | 47.415400000000005 | RDKit |
