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Molecule
2-(Chloromethyl)-2-Methyloxirane
CAS: 598-09-4 · C4H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 598-09-4
- Molecular Formula
- C4H7ClO
- Molecular Mass
- 106.55 g/mol
Identifiers
CAS Registry Number
598-09-4
SMILES
CC1(CCl)CO1
InChI Key
VVHFXJOCUKBZFS-UHFFFAOYSA-N
InChI
InChI=1S/C4H7ClO/c1-4(2-5)3-6-4/h2-3H2,1H3
Names and Synonyms
- 2-(Chloromethyl)-2-Methyloxirane Synonym
- Oxirane, 2-(chloromethyl)-2-methyl- Synonym
- Propane, 1-chloro-2,3-epoxy-2-methyl- Synonym
- 2-(Chloromethyl)-2-methyloxirane Synonym
- 1,2-Epoxy-3-chloroisobutane Synonym
- β-Methylepichlorohydrin Synonym
- 3-Chloro-1,2-epoxy-2-methylpropane Synonym
- 1,2-Epoxy-2-methyl-3-chloropropane Synonym
- Methylepichlorohydrin Synonym
- Methepichlorohydrin Synonym
- 1-Chloro-2,3-epoxy-2-methylpropane Synonym
- 2-Methyl-1-chloro-2,3-epoxypropane Synonym
- 2-Methylepichlorohydrin Synonym
- 2-Methyl-2-(chloromethyl)oxirane Synonym
- NSC 24245 Synonym
- 2-(Chloromethyl)-2-methoxirane Synonym
- 2-(Chloromethyl)-1,2-epoxypropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.55 g/mol | CAS Common Chemistry |
| 106.552 g/mol | RDKit | |
| 106.549 g/mol | chempirical lib | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1011 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 122 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC1(OC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7ClO/c1-4(2-5)3-6-4/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VVHFXJOCUKBZFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Chloromethyl)-2-methyloxirane | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.0141 | RDKit |
| Molar Refractivity | 25.07699999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 106.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
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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 = 106.55 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7ClO.
