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2-Bromodibenzofuran
CAS: 86-76-0 | C12H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
86-76-0
Molecular Formula:
C12H7BrO
Molecular Mass:
247.09 g/mol
Names and Synonyms:
2-Bromodibenzofuran
Dibenzofuran, 2-bromo-
2-Bromodibenzofuran
NSC 1735
2-Bromodibenzo[b,d]furan
Identifiers:
SMILES:
Brc1ccc2oc3ccccc3c2c1
InChI:
InChI=1S/C12H7BrO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H
Key Properties
Melting Point
110 °C
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 | 247.09 g/mol | CAS Common Chemistry |
| 247.09099999999998 g/mol | RDKit | |
| 245.968026944 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC=2OC=3C=CC=CC3C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H7BrO/c13-8-5-6-12-10(7-8)9-3-1-2-4-11(9)14-12/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=CRJISNQTZDMKQD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C | CAS Common Chemistry |
| Name | 2-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 | 4.348500000000002 | RDKit |
| Molar Refractivity | 61.42000000000002 | RDKit |
