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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
Names and Synonyms:
2-Acetyl-5-Bromothiophene
Ethanone, 1-(5-bromo-2-thienyl)-
Ketone, 5-bromo-2-thienyl methyl
1-(5-Bromo-2-thienyl)ethanone
5-Bromo-2-acetylthiophene
2-Acetyl-5-bromothiophene
5-Acetyl-2-bromothiophene
2-Bromo-5-acetylthiophene
NSC 80366
1-(5-Bromothiophen-2-yl)ethanone
1-(5-Bromothiophen-2-yl)ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(Br)s1
InChI:
InChI=1S/C6H5BrOS/c1-4(8)5-2-3-6(7)9-5/h2-3H,1H3
Key Properties
Boiling Point
105-107 °C @ Press: 4.5 Torr
CAS Common Chemistry
Melting Point
94.5 °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 | 205.08 g/mol | CAS Common Chemistry |
| 205.07599999999996 g/mol | RDKit | |
| 203.92444788 g/mol | RDKit | |
| Boiling Point | 105-107 °C @ Press: 4.5 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 42.02350000000001 | RDKit |
