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Phenylacetylene
CAS: 536-74-3 | C8H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
536-74-3
Molecular Formula:
C8H6
Molecular Weight:
102.13599999999998 g/mol
Names and Synonyms:
Phenylacetylene
Benzene, ethynyl-
Ethynylbenzene
Phenylacetylene
Phenylethyne
Ethyne, phenyl-
1-Phenylethyne
NSC 4957
1-Ethynylbenzene
Identifiers:
SMILES:
C#Cc1ccccc1
InChI:
InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H
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 | 102.14 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Phenylacetylene None | Legacy Database |
| cas-boiling-point | 143 °C None | Legacy Database |
| cas-canonical-smile | C#CC=1C=CC=CC1 None | Legacy Database |
| cas-density | 0.9303 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H None | Legacy Database |
| cas-inchi-key | InChIKey=UEXCJVNBTNXOEH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -44.8 °C None | Legacy Database |
| cas-name | Phenylacetylene None | Legacy Database |
| wikipedia-name | Phenylacetylene None | Legacy Database |
| LogP | 1.6679000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.13599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.046950192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.377 | RDKit |
