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Molecule
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
Identifiers
CAS Registry Number
821-10-3
SMILES
ClCC#CCCl
InChI Key
RCHDLEVSZBOHOS-UHFFFAOYSA-N
InChI
InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2
Names and Synonyms
- 1,4-Dichloro-2-Butyne Synonym
- 2-Butyne, 1,4-dichloro- Synonym
- 1,4-Dichloro-2-butyne Synonym
- 1,4-Dichlorobutyne Synonym
- Bis(chloromethyl)acetylene Synonym
- NSC 30603 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.98 g/mol | CAS Common Chemistry |
| 122.982 g/mol | RDKit | |
| 122.976 g/mol | chempirical lib | |
| Density | 1.26 g/cm³ | CAS Common Chemistry |
| 1.258 g/cm3 @ 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 |
| 1.4674 | RDKit | |
| Molar Refractivity | 29.215999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 121.969005488 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 122.98 g/mol; density = 1.260 g/mL. Edit any field — others recompute live.
