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Diphenylacetylene
CAS: 501-65-5 | C14H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
501-65-5
Molecular Formula:
C14H10
Molecular Mass:
178.23 g/mol
Names and Synonyms:
Diphenylacetylene
Benzene, 1,1′-(1,2-ethynediyl)bis-
Acetylene, diphenyl-
1,1′-(1,2-Ethynediyl)bis[benzene]
Diphenylacetylene
Diphenylethyne
Tolan
Tolane
Ethyne, diphenyl-
1,2-Diphenylacetylene
1,2-Diphenylethyne
NSC 5185
(2-Phenylethynyl)benzene
2-Phenylethynylbenzene
Identifiers:
SMILES:
C(#Cc1ccccc1)c1ccccc1
InChI:
InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H
Key Properties
Boiling Point
300 °C
CAS Common Chemistry
Melting Point
62.5 °C
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 | 178.23 g/mol | CAS Common Chemistry |
| 178.234 g/mol | RDKit | |
| 178.07825032 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diphenylacetylene | CAS Common Chemistry |
| Boiling Point | 300 °C | CAS Common Chemistry |
| Canonical SMILES | C(#CC=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10/c1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14/h1-10H | CAS Common Chemistry |
| InChI Key | InChIKey=JRXXLCKWQFKACW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 62.5 °C | CAS Common Chemistry |
| Name | Diphenylacetylene | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.086400000000001 | RDKit |
| Molar Refractivity | 58.86400000000003 | RDKit |
