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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 Weight:
136.976 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
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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.98 g/mol | Legacy Database |
density | 1.60 g/cm³ | Legacy Database |
cas-boiling-point | 134.6 °C None | Legacy Database |
cas-canonical-smile | BrCC1OC1 None | Legacy Database |
cas-density | 1.601 g/cm3 None | Legacy Database |
cas-inchi | InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2 None | Legacy Database |
cas-inchi-key | InChIKey=GKIPXFAANLTWBM-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -40 °C None | Legacy Database |
cas-name | 2-(Bromomethyl)oxirane None | Legacy Database |
LogP | 0.7801 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.976 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 135.95237688 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 5 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 12.53 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 23.533999999999995 | RDKit |