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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 Mass:
108.14 g/mol
Names and Synonyms:
Anisole
Benzene, methoxy-
Anisole
Methoxybenzene
Methyl phenyl ether
Phenyl methyl ether
Anisol
Phenoxymethane
NSC 7920
Hichemix MB
Identifiers:
SMILES:
COc1ccccc1
InChI:
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Key Properties
Boiling Point
155.5 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-37.3 °C
CAS Common Chemistry
Density
1.00 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.13999999999997 g/mol | RDKit | |
| 108.057514876 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9956 g/cm3 @ Temp: 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Anisole | CAS Common Chemistry |
| Boiling Point | 155.5 °C @ Press: 760 Torr | CAS Common Chemistry |
| Canonical SMILES | O(C=1C=CC=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RDOXTESZEPMUJZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -37.3 °C | CAS Common Chemistry |
| Name | Anisole | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.6952 | RDKit |
| Molar Refractivity | 32.99399999999999 | RDKit |
