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Molecule
2-Acetyl-5-Bromothiophene
CAS: 5370-25-2 · C6H5BrOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5370-25-2
- Molecular Formula
- C6H5BrOS
- Molecular Mass
- 205.08 g/mol
Identifiers
CAS Registry Number
5370-25-2
SMILES
CC(=O)c1ccc(Br)s1
InChI Key
IGBZCOWXSCWSHO-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
Names and Synonyms
- 2-Acetyl-5-Bromothiophene Synonym
- Ethanone, 1-(5-bromo-2-thienyl)- Synonym
- Ketone, 5-bromo-2-thienyl methyl Synonym
- 1-(5-Bromo-2-thienyl)ethanone Synonym
- 5-Bromo-2-acetylthiophene Synonym
- 2-Acetyl-5-bromothiophene Synonym
- 5-Acetyl-2-bromothiophene Synonym
- 2-Bromo-5-acetylthiophene Synonym
- NSC 80366 Synonym
- 1-(5-Bromothiophen-2-yl)ethanone Synonym
- 1-(5-Bromothiophen-2-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.08 g/mol | CAS Common Chemistry |
| 205.07599999999996 g/mol | RDKit | |
| 205.076 g/mol | RDKit | |
| 205.069 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1SC(Br)=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGBZCOWXSCWSHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 94.5 °C | CAS Common Chemistry |
| Name | 2-Acetyl-5-bromothiophene | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.7132000000000005 | RDKit |
| 2.7132 | RDKit | |
| Molar Refractivity | 42.02350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 203.92444788 g/mol | RDKit |
| Boiling Point | 105-107 °C @ 4.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 205.08 g/mol. Edit any field — others recompute live.
