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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
Names and Synonyms:
4-Bromothioanisole
Benzene, 1-bromo-4-(methylthio)-
Sulfide, p-bromophenyl methyl
1-Bromo-4-(methylthio)benzene
p-Bromophenyl methyl sulfide
4-Bromothioanisole
Methyl 4-bromophenyl sulfide
4-Bromo-1-(methylthio)benzene
p-Bromo(methylthio)benzene
p-Bromothioanisole
4-Bromophenyl methyl sulfide
p-(Methylthio)phenyl bromide
Methyl p-bromophenyl sulfide
1-Bromo-4-(methylsulfanyl)benzene
NSC 73383
4-(Methylthio)bromobenzene
4-Methylthiophenyl bromide
4-(Methylthio)-1-bromobenzene
(4-Bromophenyl)(methyl)sulfane
Identifiers:
SMILES:
CSc1ccc(Br)cc1
InChI:
InChI=1S/C7H7BrS/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
Key Properties
Boiling Point
230-232 °C
CAS Common Chemistry
Melting Point
32 °C
CAS Common Chemistry
Density
1.47 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 203.10 g/mol | CAS Common Chemistry |
| 203.10399999999998 g/mol | RDKit | |
| 201.945183324 g/mol | RDKit | |
| Density | 1.47 g/cm³ | CAS Common Chemistry |
| 1.465 g/cm3 @ Temp: 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 |
| Molar Refractivity | 45.923000000000016 | RDKit |
