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2-Chloropropylene
CAS: 557-98-2 | C3H5Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
557-98-2
Molecular Formula:
C3H5Cl
Molecular Mass:
76.53 g/mol
Names and Synonyms:
2-Chloropropylene
1-Propene, 2-chloro-
Propene, 2-chloro-
2-Chloro-1-propene
2-Chloropropylene
Isopropenyl chloride
β-Chloropropylene
2-Chloropropene
β-Chloropropene
1-Methylvinyl chloride
Identifiers:
SMILES:
C=C(C)Cl
InChI:
InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3
Key Properties
Boiling Point
22.6 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-137.4 °C
CAS Common Chemistry
Density
0.90 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 | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9017 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Chloropropylene | CAS Common Chemistry |
| Boiling Point | 22.6 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PNLQPWWBHXMFCA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -137.4 °C | CAS Common Chemistry |
| Name | 2-Chloro-1-propene | CAS Common Chemistry |
| 2-Chloropropylene | CAS Common Chemistry | |
| Heavy Atom Count | 4 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7588 | RDKit |
| Molar Refractivity | 20.666999999999994 | RDKit |
