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(Chloromethyl)Cyclopropane
CAS: 5911-08-0 | C4H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5911-08-0
Molecular Formula:
C4H7Cl
Molecular Weight:
90.55300000000001 g/mol
Names and Synonyms:
(Chloromethyl)Cyclopropane
Synonym
Cyclopropane, (chloromethyl)-
Synonym
Chlorocyclopropylmethane
Synonym
α-(Chloromethyl)cyclopropane
Synonym
Cyclopropylchloromethane
Synonym
1-Chloromethylcyclopropane
Synonym
(Chloromethyl)cyclopropane
Synonym
Cyclopropylmethyl chloride
Synonym
Cyclopropylcarbinyl chloride
Synonym
Cyclopropanemethyl chloride
Synonym
Identifiers:
SMILES:
ClCC1CC1
InChI:
InChI=1S/C4H7Cl/c5-3-4-1-2-4/h4H,1-3H2
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 | 90.55 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 88 °C None | Legacy Database |
| cas-canonical-smile | ClCC1CC1 None | Legacy Database |
| cas-density | 0.981 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7Cl/c5-3-4-1-2-4/h4H,1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZVTQWXCKQTUVPY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -90.9 °C None | Legacy Database |
| cas-name | (Chloromethyl)cyclopropane None | Legacy Database |
| LogP | 1.6352 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 90.55300000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 90.023627904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 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 | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 23.443999999999992 | RDKit |