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5-(2-Bromoethyl)-2,3-Dihydrobenzofuran
CAS: 127264-14-6 | C10H11BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
127264-14-6
Molecular Formula:
C10H11BrO
Molecular Mass:
227.10 g/mol
Names and Synonyms:
5-(2-Bromoethyl)-2,3-Dihydrobenzofuran
Benzofuran, 5-(2-bromoethyl)-2,3-dihydro-
5-(2-Bromoethyl)-2,3-dihydrobenzofuran
5-(2-Bromoethyl)-2,3-dihydrobenzo[2,3-b]furan
2,3-Dihydro-5-(2-bromoethyl)benzofuran
Identifiers:
SMILES:
BrCCc1ccc2c(c1)CCO2
InChI:
InChI=1S/C10H11BrO/c11-5-3-8-1-2-10-9(7-8)4-6-12-10/h1-2,7H,3-6H2
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 | 227.10 g/mol | CAS Common Chemistry |
| 227.10099999999997 g/mol | RDKit | |
| 225.999327072 g/mol | RDKit | |
| Canonical SMILES | BrCCC1=CC=C2OCCC2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H11BrO/c11-5-3-8-1-2-10-9(7-8)4-6-12-10/h1-2,7H,3-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JRKZQRRYNCMSCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(2-Bromoethyl)-2,3-dihydrobenzofuran | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.5589000000000004 | RDKit |
| Molar Refractivity | 53.13900000000003 | RDKit |
