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4-Bromo-2-(Trifluoromethyl)Aniline
CAS: 445-02-3 | C7H5BrF3N
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
445-02-3
Molecular Formula:
C7H5BrF3N
Molecular Mass:
240.02 g/mol
Names and Synonyms:
4-Bromo-2-(Trifluoromethyl)Aniline
Benzenamine, 4-bromo-2-(trifluoromethyl)-
o-Toluidine, 4-bromo-α,α,α-trifluoro-
4-Bromo-2-(trifluoromethyl)benzenamine
4-Bromo-2-(trifluoromethyl)aniline
2-Amino-5-bromobenzotrifluoride
2-(Trifluoromethyl)-4-bromoaniline
4-Bromo-2-trifluoromethylphenylamine
NSC 88311
Identifiers:
SMILES:
Nc1ccc(Br)cc1C(F)(F)F
InChI:
InChI=1S/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
Key Properties
Boiling Point
60.7-62.0 °C @ Press: 1 Torr
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 |
| 240.022 g/mol | RDKit | |
| 238.95574592 g/mol | RDKit | |
| Boiling Point | 60.7-62.0 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)C1=CC(Br)=CC=C1N | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PHXGKHTWEOPCEW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-2-(trifluoromethyl)aniline | 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 | 43.5564 | RDKit |
