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Molecule
3-Bromothiophene
CAS: 872-31-1 · C4H3BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 872-31-1
- Molecular Formula
- C4H3BrS
- Molecular Mass
- 163.04 g/mol
Identifiers
CAS Registry Number
872-31-1
SMILES
Brc1ccsc1
InChI Key
XCMISAPCWHTVNG-UHFFFAOYSA-N
InChI
InChI=1S/C4H3BrS/c5-4-1-2-6-3-4/h1-3H
Names and Synonyms
- 3-Bromothiophene Systematic Name
- Thiophene, 3-bromo- Synonym
- 3-Bromothiophene Synonym
- 3-Thienyl bromide Synonym
- β-Bromothiophene Synonym
- NSC 96612 Synonym
- 3-Bromothiofuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.04 g/mol | CAS Common Chemistry |
| 163.039 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Bromothiophene | CAS Common Chemistry |
| Boiling Point | 150 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrS/c5-4-1-2-6-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=XCMISAPCWHTVNG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 3-Bromothiophene | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 2.5106 | RDKit |
| Molar Refractivity | 32.019 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 161.913883196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 163.04 g/mol. Edit any field — others recompute live.
