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Molecule
1-Bromo-3-[(Trifluoromethyl)Thio]Benzene
CAS: 2252-45-1 · C7H4BrF3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2252-45-1
- Molecular Formula
- C7H4BrF3S
- Molecular Mass
- 257.07 g/mol
Identifiers
CAS Registry Number
2252-45-1
SMILES
FC(F)(F)Sc1cccc(Br)c1
InChI Key
OLHXBVBNFOHXOB-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrF3S/c8-5-2-1-3-6(4-5)12-7(9,10)11/h1-4H
Names and Synonyms
- 1-Bromo-3-[(Trifluoromethyl)Thio]Benzene Systematic Name
- Benzene, 1-bromo-3-[(trifluoromethyl)thio]- Synonym
- Sulfide, m-bromophenyl trifluoromethyl Synonym
- 1-Bromo-3-[(trifluoromethyl)thio]benzene Synonym
- 1-Bromo-3-trifluoromethylthiobenzene Synonym
- (3-Bromophenyl)(trifluoromethyl)sulfane Synonym
- 1-Bromo-3-[(trifluoromethyl)sulfanyl]benzene Synonym
- 1-Bromo-3-(trifluoromethylsulfanyl)benzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 257.07 g/mol | CAS Common Chemistry |
| 257.074 g/mol | RDKit | |
| 258.96 g/mol | chempirical lib | |
| 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 |
| 4.061 | RDKit | |
| Molar Refractivity | 46.054000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 255.916917888 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
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MW = 257.07 g/mol. Edit any field — others recompute live.
