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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 Mass:
146.97 g/mol
Names and Synonyms:
3-Bromofuran
3-Bromofuran
β-Bromofuran
3-Furyl bromide
Furan, 3-bromo-
Identifiers:
SMILES:
Brc1ccoc1
InChI:
InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H
Key Properties
Boiling Point
103 °C
CAS Common Chemistry
Melting Point
131.5-132 °C
CAS Common Chemistry
Density
1.66 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 | 146.97 g/mol | CAS Common Chemistry |
| 146.97099999999998 g/mol | RDKit | |
| 145.936726816 g/mol | RDKit | |
| Density | 1.66 g/cm³ | CAS Common Chemistry |
| 1.6606 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Bromofuran | CAS Common Chemistry |
| Boiling Point | 103 °C | CAS Common Chemistry |
| Canonical SMILES | BrC1=COC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H3BrO/c5-4-1-2-6-3-4/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=LXWLEQZDXOQZGW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 131.5-132 °C | CAS Common Chemistry |
| Name | 3-Bromofuran | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 2.0420999999999996 | RDKit |
| Molar Refractivity | 26.407999999999998 | RDKit |
