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Molecule
5-Bromo-2-Fluorobenzotrifluoride
CAS: 393-37-3 · C7H3BrF4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 393-37-3
- Molecular Formula
- C7H3BrF4
- Molecular Mass
- 243.00 g/mol
Identifiers
CAS Registry Number
393-37-3
SMILES
Fc1ccc(Br)cc1C(F)(F)F
InChI Key
AJLIJYGWAXPEOK-UHFFFAOYSA-N
InChI
InChI=1S/C7H3BrF4/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H
Names and Synonyms
- 5-Bromo-2-Fluorobenzotrifluoride Synonym
- Benzene, 4-bromo-1-fluoro-2-(trifluoromethyl)- Synonym
- Toluene, 5-bromo-α,α,α,2-tetrafluoro- Synonym
- 4-Bromo-1-fluoro-2-(trifluoromethyl)benzene Synonym
- 5-Bromo-2-fluorobenzotrifluoride Synonym
- 5-Bromo-2-fluoro-1-trifluoromethylbenzene Synonym
- 1-Bromo-4-fluoro-3-trifluoromethylbenzene Synonym
- 4-Fluoro-3-(trifluoromethyl)bromobenzene Synonym
- 2-Fluoro-5-bromobenzotrifluoride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 243.00 g/mol | CAS Common Chemistry |
| 242.99699999999996 g/mol | RDKit | |
| 242.997 g/mol | RDKit | |
| Density | 1.72 g/cm³ | CAS Common Chemistry |
| 1.720 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | FC1=CC=C(Br)C=C1C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C7H3BrF4/c8-4-1-2-6(9)5(3-4)7(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=AJLIJYGWAXPEOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 203 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 5-Bromo-2-fluorobenzotrifluoride | 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 | 3.607 | RDKit |
| 3.57 | chempirical lib | |
| Molar Refractivity | 39.102 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 241.935425076 g/mol | RDKit |
| Boiling Point | 78-83 °C @ 50 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 243.00 g/mol; density = 1.720 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H3BrF4.
