Back to Search
3-Bromofuran
CAS: 22037-28-1 | C4H3BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22037-28-1
Molecular Formula:
C4H3BrO
Molecular Weight:
146.97099999999998 g/mol
Names and Synonyms:
3-Bromofuran
Furan, 3-bromo-
3-Furyl bromide
β-Bromofuran
3-Bromofuran
Identifiers:
SMILES:
Brc1ccoc1
InChI:
InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.97 g/mol | Legacy Database |
| density | 1.66 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/3-Bromofuran None | Legacy Database |
| cas-boiling-point | 103 °C None | Legacy Database |
| cas-canonical-smile | BrC1=COC=C1 None | Legacy Database |
| cas-density | 1.6606 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=LXWLEQZDXOQZGW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 131.5-132 °C None | Legacy Database |
| cas-name | 3-Bromofuran None | Legacy Database |
| wikipedia-name | 3-Bromofuran None | Legacy Database |
| LogP | 2.0420999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.97099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 145.936726816 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 13.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.407999999999998 | RDKit |
