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3-Bromo-4-Methylthiophene
CAS: 30318-99-1 | C5H5BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
30318-99-1
Molecular Formula:
C5H5BrS
Molecular Mass:
177.07 g/mol
Names and Synonyms:
3-Bromo-4-Methylthiophene
Thiophene, 3-bromo-4-methyl-
3-Bromo-4-methylthiophene
3-Methyl-4-bromothiophene
Identifiers:
SMILES:
Cc1cscc1Br
InChI:
InChI=1S/C5H5BrS/c1-4-2-7-3-5(4)6/h2-3H,1H3
Key Properties
Boiling Point
180-182 °C
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 | 177.07 g/mol | CAS Common Chemistry |
| 177.06599999999997 g/mol | RDKit | |
| 175.92953326 g/mol | RDKit | |
| Boiling Point | 180-182 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CSC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrS/c1-4-2-7-3-5(4)6/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MBUSOPVRLCFJCS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Bromo-4-methylthiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.819020000000001 | RDKit |
| Molar Refractivity | 36.75600000000001 | RDKit |
