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Molecule
5-Chloro-1-Pentyne
CAS: 14267-92-6 · C5H7Cl
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14267-92-6
- Molecular Formula
- C5H7Cl
- Molecular Mass
- 102.56 g/mol
Identifiers
CAS Registry Number
14267-92-6
SMILES
C#CCCCCl
InChI Key
UXFIKVWAAMKFQE-UHFFFAOYSA-N
InChI
InChI=1S/C5H7Cl/c1-2-3-4-5-6/h1H,3-5H2
Names and Synonyms
- 5-Chloro-1-Pentyne Systematic Name
- 1-Pentyne, 5-chloro- Synonym
- 5-Chloro-1-pentyne Synonym
- 1-Chloro-4-pentyne Synonym
- 4-Pentynyl chloride Synonym
- (3-Chloropropyl)acetylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.56 g/mol | CAS Common Chemistry |
| 102.56400000000001 g/mol | RDKit | |
| 102.564 g/mol | RDKit | |
| 102.561 g/mol | chempirical lib | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9695 g/cm3 @ 420 °C | CAS Common Chemistry | |
| Canonical SMILES | ClCCCC#C | CAS Common Chemistry |
| InChI | InChI=1S/C5H7Cl/c1-2-3-4-5-6/h1H,3-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UXFIKVWAAMKFQE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 118-122 °C | CAS Common Chemistry |
| Name | 5-Chloro-1-pentyne | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | 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 |
| Boiling Point | 88 °C @ 350 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 102.56 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7Cl.
