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Molecule
1-Bromo-3,5-Bis(Trifluoromethyl)Benzene
CAS: 328-70-1 · C8H3BrF6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 328-70-1
- Molecular Formula
- C8H3BrF6
- Molecular Mass
- 293.00 g/mol
Identifiers
CAS Registry Number
328-70-1
SMILES
FC(F)(F)c1cc(Br)cc(C(F)(F)F)c1
InChI Key
CSVCVIHEBDJTCJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H
Names and Synonyms
- 1-Bromo-3,5-Bis(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-bromo-3,5-bis(trifluoromethyl)- Synonym
- m-Xylene, 5-bromo-α,α,α,α′,α′,α′-hexafluoro- Synonym
- 1-Bromo-3,5-bis(trifluoromethyl)benzene Synonym
- 5-Bromo-1,3-bis(trifluoromethyl)benzene Synonym
- 3,5-Bis(trifluoromethyl)bromobenzene Synonym
- 3,5-Bis(trifluoromethyl)phenyl bromide Synonym
- 3,5-Bis(trifluoromethyl)-1-bromobenzene Synonym
- 3,5-Bis(trifluoromethyl)monobromobenzene Synonym
- NSC 88284 Synonym
- 3,5-Di(trifluoromethyl)bromobenzene Synonym
- 1,3-Bis(trifluoromethyl)-5-bromobenzene Synonym
- 1,3-Bis(trifluromethyl)-5-bromobenzene Synonym
- 3,5-Trifluoromethyl-1-bromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.00 g/mol | CAS Common Chemistry |
| 293.00399999999996 g/mol | RDKit | |
| 293.004 g/mol | RDKit | |
| Density | 1.73 g/cm³ | CAS Common Chemistry |
| 1.726 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | FC(F)(F)C1=CC(Br)=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3BrF6/c9-6-2-4(7(10,11)12)1-5(3-6)8(13,14)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CSVCVIHEBDJTCJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -16.0--15.5 °C | CAS Common Chemistry |
| Name | 1-Bromo-3,5-bis(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.486700000000001 | RDKit |
| 4.4867 | RDKit | |
| 4.54 | chempirical lib | |
| Molar Refractivity | 44.146 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 291.93223151600006 g/mol | RDKit |
| Boiling Point | 152 °C @ 740 Torr | CAS Common Chemistry |
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.
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MW = 293.00 g/mol; density = 1.730 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3BrF6.
