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2-(Bromomethyl)Tetrahydrofuran
CAS: 1192-30-9 | C5H9BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1192-30-9
Molecular Formula:
C5H9BrO
Molecular Mass:
165.03 g/mol
Names and Synonyms:
2-(Bromomethyl)Tetrahydrofuran
Furan, 2-(bromomethyl)tetrahydro-
2-(Bromomethyl)tetrahydrofuran
Tetrahydrofurfuryl bromide
(±)-Tetrahydrofurfuryl bromide
(RS)-Tetrahydrofurfuryl bromide
NSC 93886
(Tetrahydrofuran-2-yl)methyl bromide
2-(Bromomethyl)oxolane
Identifiers:
SMILES:
BrCC1CCCO1
InChI:
InChI=1S/C5H9BrO/c6-4-5-2-1-3-7-5/h5H,1-4H2
Key Properties
Boiling Point
170 °C
CAS Common Chemistry
Density
1.48 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 | 165.03 g/mol | CAS Common Chemistry |
| 165.02999999999997 g/mol | RDKit | |
| 163.983677008 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.483 g/cm3 @ Temp: 13 °C | CAS Common Chemistry | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC1OCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO/c6-4-5-2-1-3-7-5/h5H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VOHILFSOWRNVJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Bromomethyl)tetrahydrofuran | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.5602999999999998 | RDKit |
| Molar Refractivity | 32.767999999999994 | RDKit |
