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1,4-Dichloro-2-Butyne
CAS: 821-10-3 | C4H4Cl2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
821-10-3
Molecular Formula:
C4H4Cl2
Molecular Mass:
122.98 g/mol
Names and Synonyms:
1,4-Dichloro-2-Butyne
2-Butyne, 1,4-dichloro-
1,4-Dichloro-2-butyne
1,4-Dichlorobutyne
Bis(chloromethyl)acetylene
NSC 30603
Identifiers:
SMILES:
ClCC#CCCl
InChI:
InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2
Key Properties
Boiling Point
165.5 °C
CAS Common Chemistry
Melting Point
162-165 °C
CAS Common Chemistry
Density
1.26 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 | 122.98 g/mol | CAS Common Chemistry |
| 122.982 g/mol | RDKit | |
| 121.969005488 g/mol | RDKit | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.258 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 165.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClCC#CCCl | CAS Common Chemistry |
| InChI | InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RCHDLEVSZBOHOS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 162-165 °C | CAS Common Chemistry |
| Name | 1,4-Dichloro-2-butyne | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.4673999999999998 | RDKit |
| Molar Refractivity | 29.215999999999994 | RDKit |
