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Allyl Chloride
CAS: 107-05-1 | C3H5Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-05-1
Molecular Formula:
C3H5Cl
Molecular Weight:
76.526 g/mol
Names and Synonyms:
Allyl Chloride
1-Propene, 3-chloro-
Propene, 3-chloro-
3-Chloro-1-propene
Allyl chloride
1-Chloro-2-propene
3-Chloropropylene
3-Chloropropene
2-Propenyl chloride
NSC 20939
HCO 1260ZF
Identifiers:
SMILES:
C=CCCl
InChI:
InChI=1S/C3H5Cl/c1-2-3-4/h2H,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 | 76.53 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Allyl_chloride None | Legacy Database |
| cas-boiling-point | 44-45 °C None | Legacy Database |
| cas-canonical-smile | ClCC=C None | Legacy Database |
| cas-density | 0.938 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=OSDWBNJEKMUWAV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -135 °C None | Legacy Database |
| cas-name | Allyl chloride None | Legacy Database |
| wikipedia-name | Allyl chloride None | Legacy Database |
| LogP | 1.4112 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 76.526 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 76.00797784 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 4 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 | 20.916999999999994 | RDKit |
