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2-(2-Bromoethyl)Oxirane
CAS: 13287-42-8 | C4H7BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13287-42-8
Molecular Formula:
C4H7BrO
Molecular Weight:
151.003 g/mol
Names and Synonyms:
2-(2-Bromoethyl)Oxirane
Oxirane, 2-(2-bromoethyl)-
Butane, 4-bromo-1,2-epoxy-
Oxirane, (2-bromoethyl)-
2-(2-Bromoethyl)oxirane
4-Bromo-1,2-epoxybutane
1,2-Epoxy-4-bromobutane
(2-Bromoethyl)oxirane
NSC 295369
1-Bromo-3,4-epoxybutane
Identifiers:
SMILES:
BrCCC1CO1
InChI:
InChI=1S/C4H7BrO/c5-2-1-4-3-6-4/h4H,1-3H2
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 |
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 151.00 g/mol | Legacy Database |
| cas-canonical-smile | BrCCC1OC1 | Legacy Database | |
| cas-inchi | InChI=1S/C4H7BrO/c5-2-1-4-3-6-4/h4H,1-3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=ZKODPGZNBMIZFX-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 2-(2-Bromoethyl)oxirane | Legacy Database | |
| LogP | 1.1702 | RDKit | |
| Molecular | Molecular Weight | 151.003 g/mol | RDKit |
| Exact | Exact Molecular Weight | 149.968026944 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 12.53 Ų | RDKit |
| Molar | Molar Refractivity | 28.150999999999993 | RDKit |
