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2-Bromo-5-(Trifluoromethyl)Benzonitrile
CAS: 1483-55-2 | C8H3BrF3N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1483-55-2
Molecular Formula:
C8H3BrF3N
Molecular Mass:
250.02 g/mol
Names and Synonyms:
2-Bromo-5-(Trifluoromethyl)Benzonitrile
Benzonitrile, 2-bromo-5-(trifluoromethyl)-
m-Tolunitrile, 6-bromo-α,α,α-trifluoro-
2-Bromo-5-(trifluoromethyl)benzonitrile
2-Cyano-4-trifluoromethylbromobenzene
Identifiers:
SMILES:
N#Cc1cc(C(F)(F)F)ccc1Br
InChI:
InChI=1S/C8H3BrF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
Key Properties
Boiling Point
107-115 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
50.1 °C @ Solvent: Hexane
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 | 250.02 g/mol | CAS Common Chemistry |
| 250.017 g/mol | RDKit | |
| 248.940095856 g/mol | RDKit | |
| Boiling Point | 107-115 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CC1=CC(=CC=C1Br)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C8H3BrF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=ICEINTPQBJRYDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 50.1 °C @ Solvent: Hexane | CAS Common Chemistry |
| Name | 2-Bromo-5-(trifluoromethyl)benzonitrile | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 3.3395800000000007 | RDKit |
| Molar Refractivity | 43.85900000000001 | RDKit |
