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Molecule
2-(Bromomethyl)Tetrahydrofuran
CAS: 1192-30-9 · C5H9BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1192-30-9
- Molecular Formula
- C5H9BrO
- Molecular Mass
- 165.03 g/mol
Identifiers
CAS Registry Number
1192-30-9
SMILES
BrCC1CCCO1
InChI Key
VOHILFSOWRNVJJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO/c6-4-5-2-1-3-7-5/h5H,1-4H2
Names and Synonyms
- 2-(Bromomethyl)Tetrahydrofuran Systematic Name
- Furan, 2-(bromomethyl)tetrahydro- Synonym
- 2-(Bromomethyl)tetrahydrofuran Synonym
- Tetrahydrofurfuryl bromide Synonym
- (±)-Tetrahydrofurfuryl bromide Synonym
- (RS)-Tetrahydrofurfuryl bromide Synonym
- NSC 93886 Synonym
- (Tetrahydrofuran-2-yl)methyl bromide Synonym
- 2-(Bromomethyl)oxolane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.03 g/mol | CAS Common Chemistry |
| 165.02999999999997 g/mol | RDKit | |
| Density | 1.48 g/cm³ | CAS Common Chemistry |
| 1.483 g/cm3 @ 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 |
| 1.5603 | RDKit | |
| Molar Refractivity | 32.767999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.983677008 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 165.03 g/mol; density = 1.480 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9BrO.
