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Molecule
2-(2-Bromoethyl)Oxirane
CAS: 13287-42-8 · C4H7BrO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13287-42-8
- Molecular Formula
- C4H7BrO
- Molecular Mass
- 151.00 g/mol
Identifiers
CAS Registry Number
13287-42-8
SMILES
BrCCC1CO1
InChI Key
ZKODPGZNBMIZFX-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO/c5-2-1-4-3-6-4/h4H,1-3H2
Names and Synonyms
- 2-(2-Bromoethyl)Oxirane Synonym
- Oxirane, 2-(2-bromoethyl)- Synonym
- Butane, 4-bromo-1,2-epoxy- Synonym
- Oxirane, (2-bromoethyl)- Synonym
- 2-(2-Bromoethyl)oxirane Synonym
- 4-Bromo-1,2-epoxybutane Synonym
- 1,2-Epoxy-4-bromobutane Synonym
- (2-Bromoethyl)oxirane Synonym
- NSC 295369 Synonym
- 1-Bromo-3,4-epoxybutane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 151.00 g/mol | CAS Common Chemistry |
| 151.003 g/mol | RDKit | |
| Canonical SMILES | BrCCC1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO/c5-2-1-4-3-6-4/h4H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZKODPGZNBMIZFX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(2-Bromoethyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 1.1702 | RDKit |
| Molar Refractivity | 28.150999999999993 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 149.968026944 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 151.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO.
