Back to Search
Molecule
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
Identifiers
CAS Registry Number
107-05-1
SMILES
C=CCCl
InChI Key
OSDWBNJEKMUWAV-UHFFFAOYSA-N
InChI
InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2
Names and Synonyms
- Allyl Chloride Synonym
- 1-Propene, 3-chloro- Synonym
- Propene, 3-chloro- Synonym
- 3-Chloro-1-propene Synonym
- Allyl chloride Synonym
- 1-Chloro-2-propene Synonym
- 3-Chloropropylene Synonym
- 3-Chloropropene Synonym
- 2-Propenyl chloride Synonym
- NSC 20939 Synonym
- HCO 1260ZF Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 76.53 g/mol | CAS Common Chemistry |
| 76.526 g/mol | RDKit | |
| 76.523 g/mol | chempirical lib | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.938 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 76.00797784 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 76.53 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5Cl.
