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Molecule
3-Bromo-4-Chlorobenzotrifluoride
CAS: 454-78-4 · C7H3BrClF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 454-78-4
- Molecular Formula
- C7H3BrClF3
- Molecular Mass
- 259.45 g/mol
Identifiers
CAS Registry Number
454-78-4
SMILES
FC(F)(F)c1ccc(Cl)c(Br)c1
InChI Key
APSISOSWYXCEQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H
Names and Synonyms
- 3-Bromo-4-Chlorobenzotrifluoride Systematic Name
- Benzene, 2-bromo-1-chloro-4-(trifluoromethyl)- Synonym
- Toluene, 3-bromo-4-chloro-α,α,α-trifluoro- Synonym
- 2-Bromo-1-chloro-4-(trifluoromethyl)benzene Synonym
- 3-Bromo-4-chloro-α,α,α-trifluorotoluene Synonym
- 3-Bromo-4-chlorobenzotrifluoride Synonym
- 3-Bromo-4-chloro-1-(trifluoromethyl)benzene Synonym
- NSC 59728 Synonym
- 1-Bromo-2-chloro-5-trifluoromethylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.45 g/mol | CAS Common Chemistry |
| 259.45199999999994 g/mol | RDKit | |
| 259.452 g/mol | RDKit | |
| 259.449 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC=C(Cl)C(Br)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrClF3/c8-5-3-4(7(10,11)12)1-2-6(5)9/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=APSISOSWYXCEQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -22.5--21.9 °C | CAS Common Chemistry |
| Name | 3-Bromo-4-chlorobenzotrifluoride | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 4.121300000000001 | RDKit |
| 4.1213 | RDKit | |
| 3.85 | chempirical lib | |
| Molar Refractivity | 44.15400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 257.905874536 g/mol | RDKit |
| Boiling Point | 191-192 °C @ 740 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 259.45 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrClF3.
