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Propargyl Chloride
CAS: 624-65-7 | C3H3Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
624-65-7
Molecular Formula:
C3H3Cl
Molecular Mass:
74.51 g/mol
Names and Synonyms:
Propargyl Chloride
1-Propyne, 3-chloro-
Propyne, 3-chloro-
3-Chloro-1-propyne
Propargyl chloride
3-Chloropropyne
2-Propynyl chloride
1-Chloroprop-2-yne
NSC 66411
Identifiers:
SMILES:
C#CCCl
InChI:
InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2
Key Properties
Boiling Point
58 °C
CAS Common Chemistry
Density
1.02 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 | 74.51 g/mol | CAS Common Chemistry |
| 74.50999999999999 g/mol | RDKit | |
| 73.992327776 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0239 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Propargyl_chloride | CAS Common Chemistry |
| Boiling Point | 58 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LJZPPWWHKPGCHS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Chloro-1-propyne | CAS Common Chemistry |
| Propargyl chloride | 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 | 0.8584 | RDKit |
| Molar Refractivity | 19.552999999999994 | RDKit |
