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1,4-Diethynylbenzene
CAS: 935-14-8 | C10H6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
935-14-8
Molecular Formula:
C10H6
Molecular Weight:
126.15799999999997 g/mol
Names and Synonyms:
1,4-Diethynylbenzene
Benzene, 1,4-diethynyl-
Benzene, p-diethynyl-
1,4-Diethynylbenzene
p-Diethynylbenzene
1,4-Bis(ethynyl)benzene
1,4-Diacetylenebenzene
1,4-Diacetylenylbenzene
Identifiers:
SMILES:
C#Cc1ccc(C#C)cc1
InChI:
InChI=1S/C10H6/c1-3-9-5-7-10(4-2)8-6-9/h1-2,5-8H
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 | 126.16 g/mol | Legacy Database |
| cas-canonical-smile | C#CC1=CC=C(C#C)C=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C10H6/c1-3-9-5-7-10(4-2)8-6-9/h1-2,5-8H None | Legacy Database |
| cas-inchi-key | InChIKey=MVLGANVFCMOJHR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 96.5 °C None | Legacy Database |
| cas-name | 1,4-Diethynylbenzene None | Legacy Database |
| LogP | 1.6492000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.15799999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.046950192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 | 42.31200000000001 | RDKit |
