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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
Names and Synonyms:
5-Bromo-2-Thiophenemethanol
2-Thiophenemethanol, 5-bromo-
5-Bromo-2-thiophenemethanol
5-Bromo-2-(hydroxymethyl)thiophene
(5-Bromothiophen-2-yl)methanol
(5-Bromo-2-thienyl)methanol
Identifiers:
SMILES:
OCc1ccc(Br)s1
InChI:
InChI=1S/C5H5BrOS/c6-5-2-1-4(3-7)8-5/h1-2,7H,3H2
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 | 193.07 g/mol | CAS Common Chemistry |
| 193.065 g/mol | RDKit | |
| 191.92444788 g/mol | RDKit | |
| 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 | RDKit |
