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5-Chloro-1-Pentyne
CAS: 14267-92-6 | C5H7Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14267-92-6
Molecular Formula:
C5H7Cl
Molecular Mass:
102.56 g/mol
Names and Synonyms:
5-Chloro-1-Pentyne
1-Pentyne, 5-chloro-
5-Chloro-1-pentyne
1-Chloro-4-pentyne
4-Pentynyl chloride
(3-Chloropropyl)acetylene
Identifiers:
SMILES:
C#CCCCCl
InChI:
InChI=1S/C5H7Cl/c1-2-3-4-5-6/h1H,3-5H2
Key Properties
Boiling Point
88 °C @ Press: 350 Torr
CAS Common Chemistry
Melting Point
118-122 °C
CAS Common Chemistry
Density
0.97 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 | 102.56 g/mol | CAS Common Chemistry |
| 102.56400000000001 g/mol | RDKit | |
| 102.023627904 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.9695 g/cm3 @ Temp: 420 °C | CAS Common Chemistry | |
| Boiling Point | 88 °C @ Press: 350 Torr | 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 | RDKit |
