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1-(Bromomethyl)-4-[(Trifluoromethyl)Thio]Benzene
CAS: 21101-63-3 | C8H6BrF3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21101-63-3
Molecular Formula:
C8H6BrF3S
Molecular Mass:
271.10 g/mol
Names and Synonyms:
1-(Bromomethyl)-4-[(Trifluoromethyl)Thio]Benzene
Benzene, 1-(bromomethyl)-4-[(trifluoromethyl)thio]-
Sulfide, α-bromo-p-tolyl trifluoromethyl
1-(Bromomethyl)-4-[(trifluoromethyl)thio]benzene
4-(Trifluoromethylthio)benzyl bromide
4-Trifluoromethylsulfanylbenzyl bromide
1-Bromomethyl-4-trifluoromethylsulfanylbenzene
Identifiers:
SMILES:
FC(F)(F)Sc1ccc(CBr)cc1
InChI:
InChI=1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
Key Properties
Boiling Point
105-106 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
52-52.5 °C @ Solvent: Water, Methanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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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 |
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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 | 271.10 g/mol | CAS Common Chemistry |
| 271.101 g/mol | RDKit | |
| 269.932567952 g/mol | RDKit | |
| Boiling Point | 105-106 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)SC1=CC=C(C=C1)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VAYGJBCOCRVROJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 52-52.5 °C @ Solvent: Water, Methanol | CAS Common Chemistry |
| Name | 1-(Bromomethyl)-4-[(trifluoromethyl)thio]benzene | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.193400000000001 | RDKit |
| Molar Refractivity | 50.98500000000002 | RDKit |
