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4-Bromo-2-Thiophenecarboxaldehyde
CAS: 18791-75-8 | C5H3BrOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18791-75-8
Molecular Formula:
C5H3BrOS
Molecular Mass:
191.05 g/mol
Names and Synonyms:
4-Bromo-2-Thiophenecarboxaldehyde
2-Thiophenecarboxaldehyde, 4-bromo-
4-Bromo-2-thiophenecarboxaldehyde
4-Bromo-2-formylthiophene
3-Bromo-5-formylthiophene
3-Bromo-5-thiophenecarboxaldehyde
4-Bromothiophen-2-aldehyde
4-Bromothiophen-2-carboxaldehyde
4-Bromothiophene-2-carbaldehyde
Identifiers:
SMILES:
O=Cc1cc(Br)cs1
InChI:
InChI=1S/C5H3BrOS/c6-4-1-5(2-7)8-3-4/h1-3H
Key Properties
Boiling Point
114-115 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
44-45 °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 | 191.05 g/mol | CAS Common Chemistry |
| 191.049 g/mol | RDKit | |
| 189.908797816 g/mol | RDKit | |
| Boiling Point | 114-115 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | O=CC=1SC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrOS/c6-4-1-5(2-7)8-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=PDONIKHDXYHTLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-45 °C | CAS Common Chemistry |
| Name | 4-Bromo-2-thiophenecarboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 2.3231 | RDKit |
| Molar Refractivity | 37.40650000000001 | RDKit |
