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Molecule
5-Bromo-2-Thiophenecarboxaldehyde
CAS: 4701-17-1 · C5H3BrOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4701-17-1
- Molecular Formula
- C5H3BrOS
- Molecular Mass
- 191.05 g/mol
Identifiers
CAS Registry Number
4701-17-1
SMILES
O=Cc1ccc(Br)s1
InChI Key
GFBVUFQNHLUCPX-UHFFFAOYSA-N
InChI
InChI=1S/C5H3BrOS/c6-5-2-1-4(3-7)8-5/h1-3H
Names and Synonyms
- 5-Bromo-2-Thiophenecarboxaldehyde Systematic Name
- 2-Thiophenecarboxaldehyde, 5-bromo- Synonym
- 5-Bromo-2-thiophenecarboxaldehyde Synonym
- 5-Bromo-2-formylthiophene Synonym
- 2-Bromo-5-formylthiophene Synonym
- 2-Bromo-5-thiophenecarboxaldehyde Synonym
- 5-Bromothiophene-2-carbaldehyde Synonym
- 5-Bromo-2-thiophenaldehyde Synonym
- 2-Formyl-5-bromothiophene Synonym
- 5-Bromothiophene-2-aldehyde Synonym
- 5-Bromothiophen-2-carboxaldehyde Synonym
- 5-Bromo-2-thienylaldehyde Synonym
- 5-Bromo-2-carbonylthiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.05 g/mol | CAS Common Chemistry |
| 191.04899999999998 g/mol | RDKit | |
| 191.049 g/mol | RDKit | |
| 191.042 g/mol | chempirical lib | |
| Canonical SMILES | O=CC=1SC(Br)=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3BrOS/c6-5-2-1-4(3-7)8-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=GFBVUFQNHLUCPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 189.908797816 g/mol | RDKit |
| Boiling Point | 115 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 191.05 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3BrOS.
