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Molecule
1-Bromodibenzofuran
CAS: 50548-45-3 · C12H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50548-45-3
- Molecular Formula
- C12H7BrO
- Molecular Mass
- 247.09 g/mol
Identifiers
CAS Registry Number
50548-45-3
SMILES
Brc1cccc2oc3ccccc3c12
InChI Key
WUYYVOWEBMOELQ-UHFFFAOYSA-N
InChI
InChI=1S/C12H7BrO/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7H
Names and Synonyms
- 1-Bromodibenzofuran Synonym
- Dibenzofuran, 1-bromo- Synonym
- 1-Bromodibenzofuran Synonym
- 1-Bromodibenzo[b,d]furan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 247.09 g/mol | CAS Common Chemistry |
| 247.09099999999998 g/mol | RDKit | |
| 247.091 g/mol | RDKit | |
| 248.099 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=CC=CC=2OC=3C=CC=CC3C12 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7BrO/c13-9-5-3-7-11-12(9)8-4-1-2-6-10(8)14-11/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=WUYYVOWEBMOELQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67 °C | CAS Common Chemistry |
| Name | 1-Bromodibenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 13.14 Ų | RDKit |
| LogP | 4.348500000000001 | RDKit |
| 4.3485 | RDKit | |
| Molar Refractivity | 61.420000000000016 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 245.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 247.09 g/mol. Edit any field — others recompute live.
