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Molecule
2,4-Dichloro-5-Nitrobenzotrifluoride
CAS: 400-70-4 · C7H2Cl2F3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 400-70-4
- Molecular Formula
- C7H2Cl2F3NO2
- Molecular Mass
- 260.00 g/mol
Identifiers
CAS Registry Number
400-70-4
SMILES
O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)cc1Cl
InChI Key
VLVNHMVSVDVAOA-UHFFFAOYSA-N
InChI
InChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H
Names and Synonyms
- 2,4-Dichloro-5-Nitrobenzotrifluoride Synonym
- Benzene, 1,5-dichloro-2-nitro-4-(trifluoromethyl)- Synonym
- Toluene, 2,4-dichloro-α,α,α-trifluoro-5-nitro- Synonym
- 1,5-Dichloro-2-nitro-4-(trifluoromethyl)benzene Synonym
- 2,4-Dichloro-5-nitrobenzotrifluoride Synonym
- 2,4-Dichloro-5-nitro-1-(trifluoromethyl)benzene Synonym
- 3-Nitro-4,6-dichlorobenzotrifluoride Synonym
- 2,4-Dichloro-5-(trifluoromethyl)nitrobenzene Synonym
- 3-Trifluoromethyl-4,6-dichloronitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 260.00 g/mol | CAS Common Chemistry |
| 259.998 g/mol | RDKit | |
| 259.992 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=C(C(Cl)=CC1Cl)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H2Cl2F3NO2/c8-4-2-5(9)6(13(14)15)1-3(4)7(10,11)12/h1-2H | CAS Common Chemistry |
| InChI Key | InChIKey=VLVNHMVSVDVAOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 53-54 °C | CAS Common Chemistry |
| Name | 2,4-Dichloro-5-nitrobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 3.9204000000000008 | RDKit |
| 3.9204 | RDKit | |
| Molar Refractivity | 48.11840000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 258.941468324 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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| 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.
External Resources
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MW = 260.00 g/mol. Edit any field — others recompute live.
