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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
Names and Synonyms:
2-(Chloromethyl)-2-Methyloxirane
Oxirane, 2-(chloromethyl)-2-methyl-
Propane, 1-chloro-2,3-epoxy-2-methyl-
2-(Chloromethyl)-2-methyloxirane
1,2-Epoxy-3-chloroisobutane
β-Methylepichlorohydrin
3-Chloro-1,2-epoxy-2-methylpropane
1,2-Epoxy-2-methyl-3-chloropropane
Methylepichlorohydrin
Methepichlorohydrin
1-Chloro-2,3-epoxy-2-methylpropane
2-Methyl-1-chloro-2,3-epoxypropane
2-Methylepichlorohydrin
2-Methyl-2-(chloromethyl)oxirane
NSC 24245
2-(Chloromethyl)-2-methoxirane
2-(Chloromethyl)-1,2-epoxypropane
Identifiers:
SMILES:
CC1(CCl)CO1
InChI:
InChI=1S/C4H7ClO/c1-4(2-5)3-6-4/h2-3H2,1H3
Key Properties
Boiling Point
122 °C
CAS Common Chemistry
Density
1.10 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 | 106.55 g/mol | CAS Common Chemistry |
| 106.552 g/mol | RDKit | |
| 106.018542524 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.1011 g/cm3 @ Temp: 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 | RDKit |
