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Molecule
2-Bromo-5-(Trifluoromethyl)Benzonitrile
CAS: 1483-55-2 · C8H3BrF3N
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1483-55-2
- Molecular Formula
- C8H3BrF3N
- Molecular Mass
- 250.02 g/mol
Identifiers
CAS Registry Number
1483-55-2
SMILES
N#Cc1cc(C(F)(F)F)ccc1Br
InChI Key
ICEINTPQBJRYDE-UHFFFAOYSA-N
InChI
InChI=1S/C8H3BrF3N/c9-7-2-1-6(8(10,11)12)3-5(7)4-13/h1-3H
Names and Synonyms
- 2-Bromo-5-(Trifluoromethyl)Benzonitrile Synonym
- Benzonitrile, 2-bromo-5-(trifluoromethyl)- Synonym
- m-Tolunitrile, 6-bromo-α,α,α-trifluoro- Synonym
- 2-Bromo-5-(trifluoromethyl)benzonitrile Synonym
- 2-Cyano-4-trifluoromethylbromobenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.02 g/mol | CAS Common Chemistry |
| 250.017 g/mol | RDKit | |
| 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 |
| 3.3396 | RDKit | |
| Molar Refractivity | 43.85900000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 248.940095856 g/mol | RDKit |
| Boiling Point | 107-115 °C @ 10 Torr | CAS Common Chemistry |
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
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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
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MW = 250.02 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H3BrF3N.
