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(2-Propyn-1-Yloxy)Benzene
CAS: 13610-02-1 | C9H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13610-02-1
Molecular Formula:
C9H8O
Molecular Weight:
132.16199999999998 g/mol
Names and Synonyms:
(2-Propyn-1-Yloxy)Benzene
1-Naphthyl propargyl ether
1-(Prop-2-ynyloxy)benzene
2-Propynyoxybenzene
3-Phenyloxy-1-propyne
Phenyloxymethylacetylene
(Propargyloxy)benzene
1-Phenoxy-2-propyne
(Phenoxymethyl)acetylene
3-Phenoxy-1-propyne
Phenyl 2-propynyl ether
Propargyl phenyl ether
(2-Propynyloxy)benzene
3-Phenoxypropyne
Phenyl propargyl ether
(2-Propyn-1-yloxy)benzene
Benzene, (2-propynyloxy)-
Ether, phenyl 2-propynyl
Benzene, (2-propyn-1-yloxy)-
Identifiers:
SMILES:
C#CCOc1ccccc1
InChI:
InChI=1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 132.16199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 132.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.6986 | RDKit |
| molecular_mass | 132.16 g/mol | Legacy Database |
| density | 1.04 g/cm³ | Legacy Database |
| cas-boiling-point | 98 °C @ Press: 23 Torr None | Legacy Database |
| cas-canonical-smile | C#CCOC=1C=CC=CC1 None | Legacy Database |
| cas-density | 1.0426 g/cm3 @ Temp: 9 °C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8O/c1-2-8-10-9-6-4-3-5-7-9/h1,3-7H,8H2 None | Legacy Database |
| cas-inchi-key | InChIKey=AIQRJSXKXVZCJO-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 273 °C (decomp) None | Legacy Database |
| cas-name | (2-Propyn-1-yloxy)benzene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.770000000000024 | RDKit |
