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4-Ethynyl-1,1′-Biphenyl
CAS: 29079-00-3 | C14H10
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29079-00-3
Molecular Formula:
C14H10
Molecular Mass:
178.23 g/mol
Names and Synonyms:
4-Ethynyl-1,1′-Biphenyl
1,1′-Biphenyl, 4-ethynyl-
Biphenyl, 4-ethynyl-
4-Ethynyl-1,1′-biphenyl
4-Ethynylbiphenyl
4-Biphenylylacetylene
p-Biphenylacetylene
4-Biphenylacetylene
LY 81979
(p-Phenyl)phenylacetylene
(4-Phenylphenyl)ethyne
(1,1′-Biphenyl-4-yl)acetylene
1-Phenyl-4-ethynylbenzene
p-Phenylethynylbenzene
1-Ethynyl-4-phenylbenzene
(4-Phenylphenyl)acetylene
4-Phenylphenylacetylene
(1,1′-Biphenyl-4-yl)ethyne
Identifiers:
SMILES:
C#Cc1ccc(-c2ccccc2)cc1
InChI:
InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H
Key Properties
Boiling Point
137 °C @ Press: 3 Torr
CAS Common Chemistry
Melting Point
86.0-88.0 °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 | |
| Boiling Point | 137 °C @ Press: 3 Torr | CAS Common Chemistry |
| Canonical SMILES | C#CC=1C=CC(=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H10/c1-2-12-8-10-14(11-9-12)13-6-4-3-5-7-13/h1,3-11H | CAS Common Chemistry |
| InChI Key | InChIKey=BPBNKCIVWFCMJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86.0-88.0 °C | CAS Common Chemistry |
| Name | 4-Ethynyl-1,1′-biphenyl | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.334900000000001 | RDKit |
| Molar Refractivity | 59.81300000000003 | RDKit |
