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Molecule
3-Methoxyphenylacetylene
CAS: 768-70-7 · C9H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 768-70-7
- Molecular Formula
- C9H8O
- Molecular Mass
- 132.16 g/mol
Identifiers
CAS Registry Number
768-70-7
SMILES
C#Cc1cccc(OC)c1
InChI Key
ZASXCTCNZKFDTP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3
Names and Synonyms
- 3-Methoxyphenylacetylene Synonym
- Anisole, m-ethynyl- Synonym
- 1-Ethynyl-3-methoxybenzene Synonym
- m-Methoxyphenylacetylene Synonym
- m-Ethynylanisole Synonym
- 3-Methoxyphenylacetylene Synonym
- 3-Ethynylanisole Synonym
- m-Methoxyphenylethyne Synonym
- 3-Methoxyphenylethyne Synonym
- m-Anisylacetylene Synonym
- 1-Methoxy-3-ethynylbenzene Synonym
- Benzene, 1-ethynyl-3-methoxy- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.16 g/mol | CAS Common Chemistry |
| 132.162 g/mol | RDKit | |
| Density | 1.02 g/cm³ | CAS Common Chemistry |
| 1.0224 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | C#CC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8O/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZASXCTCNZKFDTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methoxyphenylacetylene | 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 |
| Boiling Point | 88-89 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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Quick conversion
MW = 132.16 g/mol; density = 1.020 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
