Back to Search
Molecule
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
Identifiers
CAS Registry Number
21101-63-3
SMILES
FC(F)(F)Sc1ccc(CBr)cc1
InChI Key
VAYGJBCOCRVROJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6BrF3S/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
Names and Synonyms
- 1-(Bromomethyl)-4-[(Trifluoromethyl)Thio]Benzene Synonym
- Benzene, 1-(bromomethyl)-4-[(trifluoromethyl)thio]- Synonym
- Sulfide, α-bromo-p-tolyl trifluoromethyl Synonym
- 1-(Bromomethyl)-4-[(trifluoromethyl)thio]benzene Synonym
- 4-(Trifluoromethylthio)benzyl bromide Synonym
- 4-Trifluoromethylsulfanylbenzyl bromide Synonym
- 1-Bromomethyl-4-trifluoromethylsulfanylbenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.10 g/mol | CAS Common Chemistry |
| 271.101 g/mol | RDKit | |
| 272.987 g/mol | chempirical lib | |
| 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 |
| 4.1934 | RDKit | |
| Molar Refractivity | 50.98500000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 269.932567952 g/mol | RDKit |
| Boiling Point | 105-106 °C @ 760 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
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.
External Resources
Convert
Quick conversion
MW = 271.10 g/mol. Edit any field — others recompute live.
