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1-Bromo-3-[(Trifluoromethyl)Thio]Benzene
CAS: 2252-45-1 | C7H4BrF3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2252-45-1
Molecular Formula:
C7H4BrF3S
Molecular Mass:
257.07 g/mol
Names and Synonyms:
1-Bromo-3-[(Trifluoromethyl)Thio]Benzene
Benzene, 1-bromo-3-[(trifluoromethyl)thio]-
Sulfide, m-bromophenyl trifluoromethyl
1-Bromo-3-[(trifluoromethyl)thio]benzene
1-Bromo-3-trifluoromethylthiobenzene
(3-Bromophenyl)(trifluoromethyl)sulfane
1-Bromo-3-[(trifluoromethyl)sulfanyl]benzene
1-Bromo-3-(trifluoromethylsulfanyl)benzene
Identifiers:
SMILES:
FC(F)(F)Sc1cccc(Br)c1
InChI:
InChI=1S/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
Key Properties
Boiling Point
192-194 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 | 257.07 g/mol | CAS Common Chemistry |
| 257.074 g/mol | RDKit | |
| 255.916917888 g/mol | RDKit | |
| Boiling Point | 192-194 °C | CAS Common Chemistry |
| Canonical SMILES | FC(F)(F)SC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=OLHXBVBNFOHXOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Bromo-3-[(trifluoromethyl)thio]benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 4.061000000000001 | RDKit |
| Molar Refractivity | 46.054000000000016 | RDKit |
