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3-Chlorophenylacetylene
CAS: 766-83-6 | C8H5Cl
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-83-6
Molecular Formula:
C8H5Cl
Molecular Weight:
136.58100000000002 g/mol
Names and Synonyms:
3-Chlorophenylacetylene
Benzene, 1-chloro-3-ethynyl-
1-Chloro-3-ethynylbenzene
m-Chlorophenylacetylene
3-Chlorophenylacetylene
1-Ethynyl-3-chlorobenzene
3-Chloro-1-ethynylbenzene
3-Chloroethynylbenzene
(3-Chlorophenyl)ethyne
Identifiers:
SMILES:
C#Cc1cccc(Cl)c1
InChI:
InChI=1S/C8H5Cl/c1-2-7-4-3-5-8(9)6-7/h1,3-6H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 136.58100000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.00797784 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 0 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.3213 | RDKit |
| molecular_mass | 136.58 g/mol | Legacy Database |
| cas-boiling-point | 71 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | ClC1=CC=CC(C#C)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C8H5Cl/c1-2-7-4-3-5-8(9)6-7/h1,3-6H None | Legacy Database |
| cas-inchi-key | InChIKey=GRBJPHPMYOUMJV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Chlorophenylacetylene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 39.387000000000015 | RDKit |
