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2-Bromo-5-Trifluoromethylaniline
CAS: 454-79-5 | C7H5BrF3N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
454-79-5
Molecular Formula:
C7H5BrF3N
Molecular Mass:
240.02 g/mol
Names and Synonyms:
2-Bromo-5-Trifluoromethylaniline
Benzenamine, 2-bromo-5-(trifluoromethyl)-
m-Toluidine, 2-bromo-α,α,α-trifluoro-
2-Bromo-5-(trifluoromethyl)benzenamine
3-Amino-4-bromobenzotrifluoride
2-Bromo-5-trifluoromethylaniline
4-Bromo-3-aminobenzotrifluoride
2-Bromo-5-trifluoromethylphenylamine
NSC 88276
2-Amino-4-trifluoromethyl-1-bromobenzene
5-Trifluoromethyl-2-bromoaniline
Identifiers:
SMILES:
Nc1cc(C(F)(F)F)ccc1Br
InChI:
InChI=1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2
Key Properties
Boiling Point
81-82 °C @ Press: 5 Torr
CAS Common Chemistry
Density
1.69 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 | 240.02 g/mol | CAS Common Chemistry |
| 240.02200000000002 g/mol | RDKit | |
| 238.95574592 g/mol | RDKit | |
| Density | 1.69 g/cm³ | CAS Common Chemistry |
| 1.694 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 81-82 °C @ Press: 5 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC=C(Br)C(N)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF3N/c8-5-2-1-4(3-6(5)12)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PZDVFXUBTKPFSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Bromo-5-trifluoromethylaniline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 26.02 Ų | RDKit |
| LogP | 3.0501000000000005 | RDKit |
| Molar Refractivity | 43.55640000000001 | RDKit |
