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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 Mass:
76.53 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
Key Properties
Boiling Point
44-45 °C
CAS Common Chemistry
Melting Point
-135 °C
CAS Common Chemistry
Density
0.94 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 | 76.53 g/mol | CAS Common Chemistry |
| 76.526 g/mol | RDKit | |
| 76.00797784 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.938 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Allyl_chloride | CAS Common Chemistry |
| Boiling Point | 44-45 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC=C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OSDWBNJEKMUWAV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -135 °C | CAS Common Chemistry |
| Name | Allyl chloride | CAS Common Chemistry |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.4112 | RDKit |
| Molar Refractivity | 20.916999999999994 | RDKit |
