Back to Search
Anisole
CAS: 100-66-3 | C7H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-66-3
Molecular Formula:
C7H8O
Molecular Weight:
108.13999999999997 g/mol
Names and Synonyms:
Anisole
Phenoxymethane
Methyl phenyl ether
Anisole
Hichemix MB
Methoxybenzene
Benzene, methoxy-
NSC 7920
Anisol
Phenyl methyl ether
Identifiers:
SMILES:
COc1ccccc1
InChI:
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 108.14 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Anisole None | Legacy Database |
| cas-boiling-point | 155.5 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | O(C=1C=CC=CC1)C None | Legacy Database |
| cas-density | 0.9956 g/cm3 @ Temp: 18 °C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -37.3 °C None | Legacy Database |
| cas-name | Anisole None | Legacy Database |
| wikipedia-name | Anisole None | Legacy Database |
| LogP | 1.6952 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.13999999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.057514876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.99399999999999 | RDKit |
