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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
Names and Synonyms:
1-Bromo-3-(Trifluoromethyl)Benzene
Benzene, 1-bromo-3-(trifluoromethyl)-
Toluene, m-bromo-α,α,α-trifluoro-
1-Bromo-3-(trifluoromethyl)benzene
m-(Trifluoromethyl)bromobenzene
m-Bromobenzotrifluoride
3-Bromobenzotrifluoride
m-Bromo(trifluoromethyl)benzene
m-Bromo-α,α,α-trifluorotoluene
3-Bromobenzyltrifluoride
3-(Trifluoromethyl)bromobenzene
3-(Trifluoromethyl)phenyl bromide
m-(Trifluoromethyl)phenyl bromide
α,α,α-Trifluoro-m-tolyl bromide
3-Bromotrifluoromethylbenzene
2-Bromo-4-trifluoromethylbenzene
NSC 9468
3-(Trifluoromethyl)-1-bromobenzene
3-Bromo-1-trifluoromethylbenzene
3-Bromo-α,α,α-trifluorotoluene
Identifiers:
SMILES:
FC(F)(F)c1cccc(Br)c1
InChI:
InChI=1S/C7H4BrF3/c8-6-3-1-2-5(4-6)7(9,10)11/h1-4H
Key Properties
Boiling Point
151.5 °C
CAS Common Chemistry
Melting Point
1 °C
CAS Common Chemistry
Density
1.64 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 225.01 g/mol | CAS Common Chemistry |
| 225.00699999999998 g/mol | RDKit | |
| 223.944846888 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.6371 g/cm3 @ Temp: 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 |
| Molar Refractivity | 39.14400000000001 | RDKit |
