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Molecule
1-Bromo-2,4-Bis(Trifluoromethyl)Benzene
CAS: 327-75-3 · C8H3BrF6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 327-75-3
- Molecular Formula
- C8H3BrF6
- Molecular Mass
- 293.00 g/mol
Identifiers
CAS Registry Number
327-75-3
SMILES
FC(F)(F)c1ccc(Br)c(C(F)(F)F)c1
InChI Key
QDEJWLIKRLJYEK-UHFFFAOYSA-N
InChI
InChI=1S/C8H3BrF6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H
Names and Synonyms
- 1-Bromo-2,4-Bis(Trifluoromethyl)Benzene Systematic Name
- Benzene, 1-bromo-2,4-bis(trifluoromethyl)- Synonym
- 1-Bromo-2,4-bis(trifluoromethyl)benzene Synonym
- 2,4-Bis(trifluoromethyl)bromobenzene Synonym
- 2,4-Bis(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 | |
| Canonical SMILES | FC(F)(F)C1=CC=C(Br)C(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3BrF6/c9-6-2-1-4(7(10,11)12)3-5(6)8(13,14)15/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=QDEJWLIKRLJYEK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-2,4-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 | 158 °C @ 740 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 293.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3BrF6.
