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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 Mass:
102.14 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
Key Properties
Boiling Point
143 °C
CAS Common Chemistry
Melting Point
-44.8 °C
CAS Common Chemistry
Density
0.93 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 | 102.14 g/mol | CAS Common Chemistry |
| 102.13599999999998 g/mol | RDKit | |
| 102.046950192 g/mol | RDKit | |
| Density | 0.93 g/cm³ | CAS Common Chemistry |
| 0.9303 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phenylacetylene | CAS Common Chemistry |
| Boiling Point | 143 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7H | CAS Common Chemistry |
| InChI Key | InChIKey=UEXCJVNBTNXOEH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44.8 °C | CAS Common Chemistry |
| Name | Phenylacetylene | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.6679000000000002 | RDKit |
| Molar Refractivity | 34.377 | RDKit |
