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Molecule
4-Bromothioanisole
CAS: 104-95-0 · C7H7BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 104-95-0
- Molecular Formula
- C7H7BrS
- Molecular Mass
- 203.10 g/mol
Identifiers
CAS Registry Number
104-95-0
SMILES
CSc1ccc(Br)cc1
InChI Key
YEUYZNNBXLMFCW-UHFFFAOYSA-N
InChI
InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
Names and Synonyms
- 4-Bromothioanisole Systematic Name
- Benzene, 1-bromo-4-(methylthio)- Synonym
- Sulfide, p-bromophenyl methyl Synonym
- 1-Bromo-4-(methylthio)benzene Synonym
- p-Bromophenyl methyl sulfide Synonym
- 4-Bromothioanisole Synonym
- Methyl 4-bromophenyl sulfide Synonym
- 4-Bromo-1-(methylthio)benzene Synonym
- p-Bromo(methylthio)benzene Synonym
- p-Bromothioanisole Synonym
- 4-Bromophenyl methyl sulfide Synonym
- p-(Methylthio)phenyl bromide Synonym
- Methyl p-bromophenyl sulfide Synonym
- 1-Bromo-4-(methylsulfanyl)benzene Synonym
- NSC 73383 Synonym
- 4-(Methylthio)bromobenzene Synonym
- 4-Methylthiophenyl bromide Synonym
- 4-(Methylthio)-1-bromobenzene Synonym
- (4-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 | 1.47 g/cm³ | CAS Common Chemistry |
| 1.465 g/cm3 @ 1 °C | CAS Common Chemistry | |
| Boiling Point | 230-232 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CC=C(SC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YEUYZNNBXLMFCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | 4-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 | 3.171000000000002 | RDKit |
| 3.171 | RDKit | |
| Molar Refractivity | 45.923000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| Exact Mass | 201.945183324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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MW = 203.10 g/mol; density = 1.470 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7BrS.
