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Molecule
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
Identifiers
CAS Registry Number
768-60-5
SMILES
C#Cc1ccc(OC)cc1
InChI Key
KBIAVTUACPKPFJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H8O/c1-3-8-4-6-9(10-2)7-5-8/h1,4-7H,2H3
Names and Synonyms
- 1-Ethynyl-4-Methoxybenzene Synonym
- Benzene, 1-ethynyl-4-methoxy- Synonym
- Anisole, p-ethynyl- Synonym
- 1-Ethynyl-4-methoxybenzene Synonym
- (p-Methoxyphenyl)acetylene Synonym
- Anisylacetylene Synonym
- p-Anisylacetylene Synonym
- p-Ethynylanisole Synonym
- (4-Methoxyphenyl)acetylene Synonym
- 4-Ethynylanisole Synonym
- p-Methoxyphenylethyne Synonym
- p-Anisylethyne Synonym
- 4-Methoxyphenylethyne Synonym
- 1-Methoxy-4-ethynylbenzene Synonym
- 4-Ethynyl-1-methoxybenzene Synonym
- NSC 71091 Synonym
- 4-Methoxy-1-ethynylbenzene Synonym
- p-Methoxyethynylbenzene Synonym
- p-Methoxylphenylacetylene Synonym
- 2-(4-Methoxyphenyl)acetylene 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 | 1.01 g/cm³ | CAS Common Chemistry |
| 1.008 g/cm3 @ 17 °C | 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 |
| 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 | 85-90 °C @ 11 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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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MW = 132.16 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8O.
