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Molecule
(+)-Epichlorohydrin
CAS: 67843-74-7 · C3H5ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67843-74-7
- Molecular Formula
- C3H5ClO
- Molecular Mass
- 92.53 g/mol
Identifiers
CAS Registry Number
67843-74-7
SMILES
ClC[C@@H]1CO1
InChI Key
BRLQWZUYTZBJKN-GSVOUGTGSA-N
InChI
InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2/t3-/m1/s1
Names and Synonyms
- (+)-Epichlorohydrin Synonym
- Oxirane, 2-(chloromethyl)-, (2S)- Synonym
- Oxirane, (chloromethyl)-, (S)- Synonym
- Oxirane, (chloromethyl)-, (2S)- Synonym
- (2S)-2-(Chloromethyl)oxirane Synonym
- (S)-Epichlorohydrin Synonym
- (S)-(+)-Epichlorohydrin Synonym
- (S)-1-Chloro-2,3-epoxypropane Synonym
- (S)-(Chloromethyl)oxirane Synonym
- (+)-Epichlorohydrin Synonym
- 2(S)-Epichlorohydrin Synonym
- (S)-Epichlorhydrin Synonym
- (+)-2-(Chloromethyl)oxirane Synonym
- (S)-2-Chloromethyloxirane Synonym
- (2S)-2-(Chloromethyl)oxirane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 92.53 g/mol | CAS Common Chemistry |
| 92.525 g/mol | RDKit | |
| 92.522 g/mol | chempirical lib | |
| 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 92.00289246 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 92.53 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5ClO.
