Back to Search
Molecule
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
Identifiers
CAS Registry Number
767-91-9
SMILES
C#Cc1ccccc1OC
InChI Key
UFOVULIWACVAAC-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c1-3-8-6-4-5-7-9(8)10-2/h1,4-7H,2H3
Names and Synonyms
- 1-Ethynyl-2-Methoxybenzene Synonym
- Benzene, 1-ethynyl-2-methoxy- Synonym
- Anisole, o-ethynyl- Synonym
- 1-Ethynyl-2-methoxybenzene Synonym
- (2-Methoxyphenyl)acetylene Synonym
- (o-Methoxyphenyl)acetylene Synonym
- o-Anisylacetylene Synonym
- o-Ethynylanisole Synonym
- (2-Methoxyphenyl)ethyne Synonym
- 2-Ethynylanisole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.16199999999998 g/mol | RDKit | |
| 132.162 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 |
| 1.55 | chempirical lib | |
| Molar Refractivity | 40.929000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 132.057514876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 132.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
