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Molecule
3-(Bromomethyl)Thiophene
CAS: 34846-44-1 · C5H5BrS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 34846-44-1
- Molecular Formula
- C5H5BrS
- Molecular Mass
- 177.07 g/mol
Identifiers
CAS Registry Number
34846-44-1
SMILES
BrCc1ccsc1
InChI Key
KBWHYRUAHXHHFO-UHFFFAOYSA-N
InChI
InChI=1S/C5H5BrS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2
Names and Synonyms
- 3-(Bromomethyl)Thiophene Synonym
- Thiophene, 3-(bromomethyl)- Synonym
- 3-(Bromomethyl)thiophene Synonym
- 3-Thenyl bromide Synonym
- 3-Thienylmethyl bromide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.07 g/mol | CAS Common Chemistry |
| 177.066 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.635 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | BrCC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H5BrS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KBWHYRUAHXHHFO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9 °C | CAS Common Chemistry |
| Name | 3-(Bromomethyl)thiophene | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.6430000000000007 | RDKit |
| 2.643 | RDKit | |
| Molar Refractivity | 36.95000000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 175.92953326 g/mol | RDKit |
| Boiling Point | 75-78 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
External Resources
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MW = 177.07 g/mol; density = 1.640 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H5BrS.
