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Molecule
3-Bromothioanisole
CAS: 33733-73-2 · C7H7BrS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33733-73-2
- Molecular Formula
- C7H7BrS
- Molecular Mass
- 203.10 g/mol
Identifiers
CAS Registry Number
33733-73-2
SMILES
CSc1cccc(Br)c1
InChI Key
NKYFJZAKUPSUSH-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Names and Synonyms
- 3-Bromothioanisole Synonym
- Benzene, 1-bromo-3-(methylthio)- Synonym
- Sulfide, m-bromophenyl methyl Synonym
- 1-Bromo-3-(methylthio)benzene Synonym
- m-Bromo(methylthio)benzene Synonym
- m-Bromophenyl methyl sulfide Synonym
- 3-Bromophenyl methyl sulfide Synonym
- 3-Bromothioanisole Synonym
- m-Bromothioanisole Synonym
- Methyl m-bromophenyl sulfide Synonym
- 1-Bromo-3-(methylsulfanyl)benzene Synonym
- 3-(Methylthio)bromobenzene Synonym
- (3-Bromophenyl)(methyl)sulfane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.10 g/mol | CAS Common Chemistry |
| 203.10399999999998 g/mol | RDKit | |
| 203.104 g/mol | RDKit | |
| 204.99 g/mol | chempirical lib | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.486 g/cm3 @ 30 °C | CAS Common Chemistry | |
| Canonical SMILES | BrC1=CC=CC(SC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrS/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKYFJZAKUPSUSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromothioanisole | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 3.171000000000001 | RDKit |
| 3.171 | RDKit | |
| Molar Refractivity | 45.92300000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 201.945183324 g/mol | RDKit |
| Boiling Point | 83-85 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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.
External Resources
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Quick conversion
MW = 203.10 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrS.
