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(+)-Epichlorohydrin
CAS: 67843-74-7 | C3H5ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67843-74-7
Molecular Formula:
C3H5ClO
Molecular Mass:
92.53 g/mol
Names and Synonyms:
(+)-Epichlorohydrin
Oxirane, 2-(chloromethyl)-, (2S)-
Oxirane, (chloromethyl)-, (S)-
Oxirane, (chloromethyl)-, (2S)-
(2S)-2-(Chloromethyl)oxirane
(S)-Epichlorohydrin
(S)-(+)-Epichlorohydrin
(S)-1-Chloro-2,3-epoxypropane
(S)-(Chloromethyl)oxirane
(+)-Epichlorohydrin
2(S)-Epichlorohydrin
(S)-Epichlorhydrin
(+)-2-(Chloromethyl)oxirane
(S)-2-Chloromethyloxirane
(2S)-2-(Chloromethyl)oxirane
Identifiers:
SMILES:
ClC[C@@H]1CO1
InChI:
InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1
Key Properties
Boiling Point
116 °C
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 | |
| Boiling Point | 116 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1OC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BRLQWZUYTZBJKN-GSVOUGTGSA-N | 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 |
