Back to Search
Molecule
1-Bromo-3-(Trifluoromethyl)Benzene
CAS: 401-78-5 · C7H4BrF3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 401-78-5
- Molecular Formula
- C7H4BrF3
- Molecular Mass
- 225.01 g/mol
Identifiers
CAS Registry Number
401-78-5
SMILES
FC(F)(F)c1cccc(Br)c1
InChI Key
NNMBNYHMJRJUBC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
Names and Synonyms
- 1-Bromo-3-(Trifluoromethyl)Benzene Synonym
- Benzene, 1-bromo-3-(trifluoromethyl)- Synonym
- Toluene, m-bromo-α,α,α-trifluoro- Synonym
- 1-Bromo-3-(trifluoromethyl)benzene Synonym
- m-(Trifluoromethyl)bromobenzene Synonym
- m-Bromobenzotrifluoride Synonym
- 3-Bromobenzotrifluoride Synonym
- m-Bromo(trifluoromethyl)benzene Synonym
- m-Bromo-α,α,α-trifluorotoluene Synonym
- 3-Bromobenzyltrifluoride Synonym
- 3-(Trifluoromethyl)bromobenzene Synonym
- 3-(Trifluoromethyl)phenyl bromide Synonym
- m-(Trifluoromethyl)phenyl bromide Synonym
- α,α,α-Trifluoro-m-tolyl bromide Synonym
- 3-Bromotrifluoromethylbenzene Synonym
- 2-Bromo-4-trifluoromethylbenzene Synonym
- NSC 9468 Synonym
- 3-(Trifluoromethyl)-1-bromobenzene Synonym
- 3-Bromo-1-trifluoromethylbenzene Synonym
- 3-Bromo-α,α,α-trifluorotoluene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.01 g/mol | CAS Common Chemistry |
| 225.00699999999998 g/mol | RDKit | |
| 225.007 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.6371 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 151.5 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=NNMBNYHMJRJUBC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 1 °C | CAS Common Chemistry |
| Name | 1-Bromo-3-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 3.4679 | RDKit |
| 3.28 | chempirical lib | |
| Molar Refractivity | 39.14400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 223.944846888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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
Convert
Quick conversion
MW = 225.01 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrF3.
