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Molecule
1-Nitro-3,5-Bis(Trifluoromethyl)Benzene
CAS: 328-75-6 · C8H3F6NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 328-75-6
- Molecular Formula
- C8H3F6NO2
- Molecular Mass
- 259.10 g/mol
Identifiers
CAS Registry Number
328-75-6
SMILES
O=[N+]([O-])c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChI Key
GMUWJDVVXLBMEZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H
Names and Synonyms
- 1-Nitro-3,5-Bis(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-nitro-3,5-bis(trifluoromethyl)- Synonym
- m-Xylene, α,α,α,α′,α′,α′-hexafluoro-5-nitro- Synonym
- 1-Nitro-3,5-bis(trifluoromethyl)benzene Synonym
- 3,5-Bis(trifluoromethyl)nitrobenzene Synonym
- 3,5-Di(trifluoromethyl)nitrobenzene Synonym
- 1,3-Bis(trifluoromethyl)-5-nitrobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.10 g/mol | CAS Common Chemistry |
| 259.10499999999996 g/mol | RDKit | |
| 259.105 g/mol | RDKit | |
| Boiling Point | 71-72 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3F6NO2/c9-7(10,11)4-1-5(8(12,13)14)3-6(2-4)15(16)17/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GMUWJDVVXLBMEZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Nitro-3,5-bis(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 17 | 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 | 3.6324000000000005 | RDKit |
| 3.6324 | RDKit | |
| Molar Refractivity | 43.1004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 259.006797656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 259.10 g/mol. Edit any field — others recompute live.
