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3-(Bromomethyl)Thiophene
CAS: 34846-44-1 | C5H5BrS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34846-44-1
Molecular Formula:
C5H5BrS
Molecular Mass:
177.07 g/mol
Names and Synonyms:
3-(Bromomethyl)Thiophene
Thiophene, 3-(bromomethyl)-
3-(Bromomethyl)thiophene
3-Thenyl bromide
3-Thienylmethyl bromide
Identifiers:
SMILES:
BrCc1ccsc1
InChI:
InChI=1S/C5H5BrS/c6-3-5-1-2-7-4-5/h1-2,4H,3H2
Key Properties
Boiling Point
75-78 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
-9 °C
CAS Common Chemistry
Density
1.64 g/cm³
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 | 177.07 g/mol | CAS Common Chemistry |
| 177.066 g/mol | RDKit | |
| 175.92953326 g/mol | RDKit | |
| Density | 1.64 g/cm³ | CAS Common Chemistry |
| 1.635 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 75-78 °C @ Press: 1 Torr | 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 |
| Molar Refractivity | 36.95000000000001 | RDKit |
