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Molecule
2,4-Dichloro-3,5-Dinitrobenzotrifluoride
CAS: 29091-09-6 · C7HCl2F3N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 29091-09-6
- Molecular Formula
- C7HCl2F3N2O4
- Molecular Mass
- 305.00 g/mol
Identifiers
CAS Registry Number
29091-09-6
SMILES
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl
InChI Key
DPQYRXNRGNLPFC-UHFFFAOYSA-N
InChI
InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H
Names and Synonyms
- 2,4-Dichloro-3,5-Dinitrobenzotrifluoride Systematic Name
- Benzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)- Synonym
- Toluene, 2,4-dichloro-α,α,α-trifluoro-3,5-dinitro- Synonym
- 2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzene Synonym
- 2,4-Dichloro-3,5-dinitrobenzotrifluoride Synonym
- 2,4-Dichloro-1-(trifluoromethyl)-3,5-dinitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.00 g/mol | CAS Common Chemistry |
| 304.995 g/mol | RDKit | |
| 304.989 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=C(C(Cl)=C(C1Cl)N(=O)=O)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H | CAS Common Chemistry |
| InChI Key | InChIKey=DPQYRXNRGNLPFC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Dichloro-3,5-dinitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.28 Ų | RDKit |
| LogP | 3.8286000000000007 | RDKit |
| 3.8286 | RDKit | |
| Molar Refractivity | 54.7728 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 303.92654653200003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 305.00 g/mol. Edit any field — others recompute live.
