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1-Ethynyl-2-Methoxybenzene
CAS: 767-91-9 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
767-91-9
Molecular Formula:
C9H8O
Molecular Mass:
132.16 g/mol
Names and Synonyms:
1-Ethynyl-2-Methoxybenzene
Benzene, 1-ethynyl-2-methoxy-
Anisole, o-ethynyl-
1-Ethynyl-2-methoxybenzene
(2-Methoxyphenyl)acetylene
(o-Methoxyphenyl)acetylene
o-Anisylacetylene
o-Ethynylanisole
(2-Methoxyphenyl)ethyne
2-Ethynylanisole
Identifiers:
SMILES:
C#Cc1ccccc1OC
InChI:
InChI=1S/C9H8O/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3
Key Properties
Boiling Point
92 °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 | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999998 g/mol | RDKit | |
| 132.057514876 g/mol | RDKit | |
| Boiling Point | 92 °C | CAS Common Chemistry |
| Canonical SMILES | C#CC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UFOVULIWACVAAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-Ethynyl-2-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 |
