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Molecule
5-Bromo-2-Thiophenemethanol
CAS: 79387-71-6 · C5H5BrOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 79387-71-6
- Molecular Formula
- C5H5BrOS
- Molecular Mass
- 193.07 g/mol
Identifiers
CAS Registry Number
79387-71-6
SMILES
OCc1ccc(Br)s1
InChI Key
DBRSLMCLMMFHEF-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrOS/c6-5-2-1-4(3-7)8-5/h1-2,7H,3H2
Names and Synonyms
- 5-Bromo-2-Thiophenemethanol Systematic Name
- 2-Thiophenemethanol, 5-bromo- Synonym
- 5-Bromo-2-thiophenemethanol Synonym
- 5-Bromo-2-(hydroxymethyl)thiophene Synonym
- (5-Bromothiophen-2-yl)methanol Synonym
- (5-Bromo-2-thienyl)methanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 193.07 g/mol | CAS Common Chemistry |
| 193.065 g/mol | RDKit | |
| 193.058 g/mol | chempirical lib | |
| Canonical SMILES | BrC=1SC(=CC1)CO | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrOS/c6-5-2-1-4(3-7)8-5/h1-2,7H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DBRSLMCLMMFHEF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Bromo-2-thiophenemethanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0029 | RDKit |
| Molar Refractivity | 37.941800000000015 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 191.92444788 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 193.07 g/mol. Edit any field — others recompute live.
