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2-(Bromomethyl)Oxirane
CAS: 3132-64-7 | C3H5BrO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3132-64-7
Molecular Formula:
C3H5BrO
Molecular Mass:
136.98 g/mol
Names and Synonyms:
2-(Bromomethyl)Oxirane
Oxirane, 2-(bromomethyl)-
Epibromohydrin
Propane, 1-bromo-2,3-epoxy-
Oxirane, (bromomethyl)-
2-(Bromomethyl)oxirane
(Bromomethyl)ethylene oxide
1-Bromo-2,3-epoxypropane
Epibromhydrin
1,2-Epoxy-3-bromopropane
Bromohydrin
3-Bromo-1,2-epoxypropane
2,3-Epoxypropyl bromide
(Bromomethyl)oxirane
(±)-3-Bromo-1,2-epoxypropane
(±)-(Bromomethyl)oxirane
(±)-Epibromohydrin
NSC 630
Oxiranylmethyl bromide
Epoxy bromopropane
Glycidyl bromide
Identifiers:
SMILES:
BrCC1CO1
InChI:
InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2
Key Properties
Boiling Point
134.6 °C
CAS Common Chemistry
Melting Point
-40 °C
CAS Common Chemistry
Density
1.60 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 | 136.98 g/mol | CAS Common Chemistry |
| 136.976 g/mol | RDKit | |
| 135.95237688 g/mol | RDKit | |
| Density | 1.60 g/cm³ | CAS Common Chemistry |
| 1.601 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 134.6 °C | CAS Common Chemistry |
| Canonical SMILES | BrCC1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GKIPXFAANLTWBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -40 °C | CAS Common Chemistry |
| Name | 2-(Bromomethyl)oxirane | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 0.7801 | RDKit |
| Molar Refractivity | 23.533999999999995 | RDKit |
