Back to Search
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 Weight:
106.552 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
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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 106.55 g/mol | Legacy Database |
density | 1.10 g/cm³ | Legacy Database |
cas-boiling-point | 122 °C None | Legacy Database |
cas-canonical-smile | ClCC1(OC1)C None | Legacy Database |
cas-density | 1.1011 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C4H7ClO/c1-4(2-5)3-6-4/h2-3H2,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=VVHFXJOCUKBZFS-UHFFFAOYSA-N None | Legacy Database |
cas-name | 2-(Chloromethyl)-2-methyloxirane None | Legacy Database |
LogP | 1.0141 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 106.552 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 106.018542524 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 6 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 12.53 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 25.07699999999999 | RDKit |