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Molecule
1-Chloro-2-Pentyne
CAS: 22592-15-0 · C5H7Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22592-15-0
- Molecular Formula
- C5H7Cl
- Molecular Mass
- 102.56 g/mol
Identifiers
CAS Registry Number
22592-15-0
SMILES
CCC#CCCl
InChI Key
JBKXDMAPOZZDCE-UHFFFAOYSA-N
InChI
InChI=1S/C5H7Cl/c1-2-3-4-5-6/h2,5H2,1H3
Names and Synonyms
- 1-Chloro-2-Pentyne Systematic Name
- 2-Pentyne, 1-chloro- Synonym
- 1-Chloro-2-pentyne Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.56 g/mol | CAS Common Chemistry |
| 102.564 g/mol | RDKit | |
| 102.561 g/mol | chempirical lib | |
| Canonical SMILES | ClCC#CCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H7Cl/c1-2-3-4-5-6/h2,5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBKXDMAPOZZDCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 195 °C | CAS Common Chemistry |
| Name | 1-Chloro-2-pentyne | 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 | 1.6386 | RDKit |
| Molar Refractivity | 28.78699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 102.023627904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 102.56 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7Cl.
