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Epichlorohydrin
CAS: 106-89-8 | C3H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-89-8
Molecular Formula:
C3H5ClO
Molecular Weight:
92.525 g/mol
Names and Synonyms:
Epichlorohydrin
Synonym
1-Chloro-2,3-epoxypropane
Synonym
3-Chloro-1,2-epoxypropane
Synonym
Epichlorohydrin
Synonym
γ-Chloropropylene oxide
Synonym
3-Chloro-1,2-propylene oxide
Synonym
α-Epichlorohydrin
Synonym
(Chloromethyl)ethylene oxide
Synonym
1,2-Epoxy-3-chloropropane
Synonym
2,3-Epoxypropyl chloride
Synonym
(Chloromethyl)oxirane
Synonym
Chloropropylene oxide
Synonym
3-Chloropropene-1,2-oxide
Synonym
Glycidyl chloride
Synonym
Glycerol epichlorohydrin
Synonym
3-Chloropropylene oxide
Synonym
J 006
Synonym
dl-α-Epichlorohydrin
Synonym
(RS)-Epichlorhydrin
Synonym
(±)-Epichlorohydrin
Synonym
NSC 6747
Synonym
Epoxychloropropane
Synonym
Epicerol
Synonym
10: PN: WO2017021334 SEQID: 16 claimed sequence
Synonym
3-Chloropropylene epoxide
Synonym
Oxirane, 2-(chloromethyl)-
Synonym
Propane, 1-chloro-2,3-epoxy-
Synonym
Oxirane, (chloromethyl)-
Synonym
2-(Chloromethyl)oxirane
Synonym
Identifiers:
SMILES:
ClCC1CO1
InChI:
InChI=1S/C3H5ClO/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
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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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 92.525 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 92.00289246 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.624 | RDKit |
| molecular_mass | 92.53 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Epichlorohydrin None | Legacy Database |
| cas-boiling-point | 117.9 °C None | Legacy Database |
| cas-canonical-smile | ClCC1OC1 None | Legacy Database |
| cas-density | 1.1750 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BRLQWZUYTZBJKN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -25.6 °C None | Legacy Database |
| cas-name | Epichlorohydrin None | Legacy Database |
| wikipedia-name | Epichlorohydrin None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.459999999999994 | RDKit |