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Molecule
Dichloroacetylene
CAS: 7572-29-4 · C2Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 7572-29-4
- Molecular Formula
- C2Cl2
- Molecular Mass
- 94.93 g/mol
Identifiers
CAS Registry Number
7572-29-4
SMILES
ClC#CCl
InChI Key
ZMJOVJSTYLQINE-UHFFFAOYSA-N
InChI
InChI=1S/C2Cl2/c3-1-2-4
Names and Synonyms
- Dichloroacetylene Common Name
- Ethyne, dichloro- Synonym
- Acetylene, dichloro- Synonym
- Dichloroacetylene Synonym
- Dichloroethyne Synonym
- 1,2-Dichloroethyne Synonym
- 1,2-Dichloroacetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.93 g/mol | CAS Common Chemistry |
| 94.928 g/mol | RDKit | |
| 94.922 g/mol | chempirical lib | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.261 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dichloroacetylene | CAS Common Chemistry |
| Boiling Point | 33 °C | CAS Common Chemistry |
| Canonical SMILES | ClC#CCl | CAS Common Chemistry |
| InChI | InChI=1S/C2Cl2/c3-1-2-4 | CAS Common Chemistry |
| InChI Key | InChIKey=ZMJOVJSTYLQINE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -66--64 °C | CAS Common Chemistry |
| Name | Ethyne, dichloro- | CAS Common Chemistry |
| Dichloroacetylene | 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 | 1.3824 | RDKit |
| Molar Refractivity | 19.482 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 93.93770536 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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
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MW = 94.93 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
