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1-Ethynyl-4-Methoxybenzene
CAS: 768-60-5 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
768-60-5
Molecular Formula:
C9H8O
Molecular Weight:
132.162 g/mol
Names and Synonyms:
1-Ethynyl-4-Methoxybenzene
Benzene, 1-ethynyl-4-methoxy-
Anisole, p-ethynyl-
1-Ethynyl-4-methoxybenzene
(p-Methoxyphenyl)acetylene
Anisylacetylene
p-Anisylacetylene
p-Ethynylanisole
(4-Methoxyphenyl)acetylene
4-Ethynylanisole
p-Methoxyphenylethyne
p-Anisylethyne
4-Methoxyphenylethyne
1-Methoxy-4-ethynylbenzene
4-Ethynyl-1-methoxybenzene
NSC 71091
4-Methoxy-1-ethynylbenzene
p-Methoxyethynylbenzene
p-Methoxylphenylacetylene
2-(4-Methoxyphenyl)acetylene
Identifiers:
SMILES:
C#Cc1ccc(OC)cc1
InChI:
InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
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 |
|---|---|---|
| cas-melting-point | 26-27 °C None | Legacy Database |
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 1.01 g/cm³ | Legacy Database |
| cas-boiling-point | 85-90 °C @ Press: 11 Torr None | Legacy Database |
| cas-canonical-smile | C#CC1=CC=C(OC)C=C1 None | Legacy Database |
| cas-density | 1.008 g/cm3 @ Temp: 17 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=KBIAVTUACPKPFJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 1-Ethynyl-4-methoxybenzene None | Legacy Database |
| LogP | 1.6765 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.162 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.929000000000016 | RDKit |
