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2-Bromothioanisole
CAS: 19614-16-5 | C7H7BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19614-16-5
Molecular Formula:
C7H7BrS
Molecular Mass:
203.10 g/mol
Names and Synonyms:
2-Bromothioanisole
Benzene, 1-bromo-2-(methylthio)-
Sulfide, o-bromophenyl methyl
1-Bromo-2-(methylthio)benzene
o-Bromophenyl methyl sulfide
o-Bromothioanisole
o-Bromo(methylthio)benzene
2-Bromothioanisole
2-(Methylthio)phenyl bromide
2-Bromophenyl methyl sulfide
Methyl o-bromophenyl sulfide
1-Bromo-2-methylthiobenzene
2-(Methylthio)bromobenzene
Methyl 2-bromophenyl sulfide
1-Bromo-2-methylsulfanylbenzene
(2-Bromophenyl)(methyl)sulfane
Identifiers:
SMILES:
CSc1ccccc1Br
InChI:
InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
Key Properties
Boiling Point
256 °C @ Press: 768 Torr
CAS Common Chemistry
Density
1.51 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 |
| 203.10399999999996 g/mol | RDKit | |
| 201.945183324 g/mol | RDKit | |
| Density | 1.51 g/cm³ | CAS Common Chemistry |
| 1.5135 g/cm3 @ Temp: 16 °C | CAS Common Chemistry | |
| Boiling Point | 256 °C @ Press: 768 Torr | CAS Common Chemistry |
| Canonical SMILES | BrC=1C=CC=CC1SC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ALAQDUSTXPEHMH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-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 |
| Molar Refractivity | 45.923000000000016 | RDKit |
