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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 Mass:
132.16 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
Key Properties
Boiling Point
85-90 °C @ Press: 11 Torr
CAS Common Chemistry
Melting Point
26-27 °C
CAS Common Chemistry
Density
1.01 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 | 132.16 g/mol | CAS Common Chemistry |
| 132.162 g/mol | RDKit | |
| 132.057514876 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.008 g/cm3 @ Temp: 17 °C | CAS Common Chemistry | |
| Boiling Point | 85-90 °C @ Press: 11 Torr | CAS Common Chemistry |
| Canonical SMILES | C#CC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KBIAVTUACPKPFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 26-27 °C | CAS Common Chemistry |
| Name | 1-Ethynyl-4-methoxybenzene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 1.6765 | RDKit |
| Molar Refractivity | 40.929000000000016 | RDKit |
