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Molecule
2-Nitro-4-(Trifluoromethyl)Benzeneacetonitrile
CAS: 13544-06-4 · C9H5F3N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13544-06-4
- Molecular Formula
- C9H5F3N2O2
- Molecular Mass
- 230.14 g/mol
Identifiers
CAS Registry Number
13544-06-4
SMILES
N#CCc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChI Key
CSRSFUABKGQLSY-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Nitro-4-(Trifluoromethyl)Benzeneacetonitrile Synonym
- Benzeneacetonitrile, 2-nitro-4-(trifluoromethyl)- Synonym
- Acetonitrile, (α,α,α-trifluoro-2-nitro-p-tolyl)- Synonym
- 2-Nitro-4-(trifluoromethyl)benzeneacetonitrile Synonym
- 4-Trifluoromethyl-2-nitrobenzeneacetonitrile Synonym
- (2-Nitro-4-trifluoromethylphenyl)acetonitrile Synonym
- 2-[2-Nitro-4-(trifluoromethyl)phenyl]acetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.14 g/mol | CAS Common Chemistry |
| 230.14499999999995 g/mol | RDKit | |
| 230.145 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 |
| 66.93 Ų | RDKit | |
| LogP | 2.679680000000001 | RDKit |
| 2.6797 | RDKit | |
| Molar Refractivity | 47.415400000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 230.03031206 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 230.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H5F3N2O2.
