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3-Methoxyphenylacetylene
CAS: 768-70-7 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
768-70-7
Molecular Formula:
C9H8O
Molecular Weight:
132.162 g/mol
Names and Synonyms:
3-Methoxyphenylacetylene
Anisole, m-ethynyl-
1-Ethynyl-3-methoxybenzene
m-Methoxyphenylacetylene
m-Ethynylanisole
3-Methoxyphenylacetylene
3-Ethynylanisole
m-Methoxyphenylethyne
3-Methoxyphenylethyne
m-Anisylacetylene
1-Methoxy-3-ethynylbenzene
Benzene, 1-ethynyl-3-methoxy-
Identifiers:
SMILES:
C#Cc1cccc(OC)c1
InChI:
InChI=1S/C9H8O/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 132.16 g/mol | Legacy Database |
| density | 1.02 g/cm³ | Legacy Database | |
| cas-boiling-point | 88-89 °C @ Press: 16 Torr | Legacy Database | |
| cas-canonical-smile | C#CC1=CC=CC(OC)=C1 | Legacy Database | |
| cas-density | 1.0224 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C9H8O/c1-3-8-5-4-6-9(7-8)10-2/h1,4-7H,2H3 | Legacy Database | |
| cas-inchi-key | InChIKey=ZASXCTCNZKFDTP-UHFFFAOYSA-N | Legacy Database | |
| cas-name | 3-Methoxyphenylacetylene | Legacy Database | |
| LogP | 1.6765 | RDKit | |
| Molecular | Molecular Weight | 132.162 g/mol | RDKit |
| Exact | Exact Molecular Weight | 132.057514876 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 9.23 Ų | RDKit |
| Molar | Molar Refractivity | 40.929000000000016 | RDKit |
