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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
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

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

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