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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 Mass:
92.53 g/mol
Names and Synonyms:
Epichlorohydrin
1-Chloro-2,3-epoxypropane
3-Chloro-1,2-epoxypropane
Epichlorohydrin
γ-Chloropropylene oxide
3-Chloro-1,2-propylene oxide
α-Epichlorohydrin
(Chloromethyl)ethylene oxide
1,2-Epoxy-3-chloropropane
2,3-Epoxypropyl chloride
(Chloromethyl)oxirane
Chloropropylene oxide
3-Chloropropene-1,2-oxide
Glycidyl chloride
Glycerol epichlorohydrin
3-Chloropropylene oxide
J 006
dl-α-Epichlorohydrin
(RS)-Epichlorhydrin
(±)-Epichlorohydrin
NSC 6747
Epoxychloropropane
Epicerol
10: PN: WO2017021334 SEQID: 16 claimed sequence
3-Chloropropylene epoxide
Oxirane, 2-(chloromethyl)-
Propane, 1-chloro-2,3-epoxy-
Oxirane, (chloromethyl)-
2-(Chloromethyl)oxirane
Identifiers:
SMILES:
ClCC1CO1
InChI:
InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2
Key Properties
Boiling Point
117.9 °C
CAS Common Chemistry
Melting Point
-25.6 °C
CAS Common Chemistry
Density
1.18 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 | 92.53 g/mol | CAS Common Chemistry |
| 92.525 g/mol | RDKit | |
| 92.00289246 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1750 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Epichlorohydrin | CAS Common Chemistry |
| Boiling Point | 117.9 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BRLQWZUYTZBJKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -25.6 °C | CAS Common Chemistry |
| Name | Epichlorohydrin | 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 | 0.624 | RDKit |
| Molar Refractivity | 20.459999999999994 | RDKit |
