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Molecule
Epichlorohydrin
CAS: 106-89-8 · C3H5ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-89-8
- Molecular Formula
- C3H5ClO
- Molecular Mass
- 92.53 g/mol
Identifiers
CAS Registry Number
106-89-8
SMILES
ClCC1CO1
InChI Key
BRLQWZUYTZBJKN-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2
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
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 | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1750 g/cm3 @ 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 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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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 92.53 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5ClO.
