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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 Weight:
102.56400000000001 g/mol
Names and Synonyms:
5-Chloro-1-Pentyne
(3-Chloropropyl)acetylene
4-Pentynyl chloride
1-Chloro-4-pentyne
5-Chloro-1-pentyne
1-Pentyne, 5-chloro-
Identifiers:
SMILES:
C#CCCCCl
InChI:
InChI=1S/C5H7Cl/c1-2-3-4-5-6/h1H,3-5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 102.56 g/mol | Legacy Database |
| density | 0.97 g/cm³ | Legacy Database |
| cas-boiling-point | 88 °C @ Press: 350 Torr None | Legacy Database |
| cas-canonical-smile | ClCCCC#C None | Legacy Database |
| cas-density | 0.9695 g/cm3 @ Temp: 420 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7Cl/c1-2-3-4-5-6/h1H,3-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UXFIKVWAAMKFQE-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 118-122 °C None | Legacy Database |
| cas-name | 5-Chloro-1-pentyne None | Legacy Database |
| LogP | 1.6386 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.56400000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.023627904 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.78699999999999 | RDKit |
