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Molecule
4-Bromo-1-Isothiocyanato-2-(Trifluoromethyl)Benzene
CAS: 206559-46-8 · C8H3BrF3NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 206559-46-8
- Molecular Formula
- C8H3BrF3NS
- Molecular Mass
- 282.08 g/mol
Identifiers
CAS Registry Number
206559-46-8
SMILES
FC(F)(F)c1cc(Br)ccc1N=C=S
InChI Key
GWLIKBAQYRDIID-UHFFFAOYSA-N
InChI
InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H
Names and Synonyms
- 4-Bromo-1-Isothiocyanato-2-(Trifluoromethyl)Benzene Synonym
- 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene Synonym
- Benzene, 4-bromo-1-isothiocyanato-2-(trifluoromethyl)- Synonym
- 4-Bromo-2-trifluoromethylphenylisothiocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 282.08 g/mol | CAS Common Chemistry |
| 282.084 g/mol | RDKit | |
| 282.077 g/mol | chempirical lib | |
| Canonical SMILES | FC(F)(F)C1=CC(Br)=CC=C1N=C=S | CAS Common Chemistry |
| InChI | InChI=1S/C8H3BrF3NS/c9-5-1-2-7(13-4-14)6(3-5)8(10,11)12/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GWLIKBAQYRDIID-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-1-isothiocyanato-2-(trifluoromethyl)benzene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.36 Ų | RDKit |
| LogP | 4.202200000000001 | RDKit |
| 4.2022 | RDKit | |
| Molar Refractivity | 53.830000000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 280.91216685600006 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 282.08 g/mol. Edit any field — others recompute live.
