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Molecule
Anisole
CAS: 100-66-3 · C7H8O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 100-66-3
- Molecular Formula
- C7H8O
- Molecular Mass
- 108.14 g/mol
Identifiers
CAS Registry Number
100-66-3
SMILES
COc1ccccc1
InChI Key
RDOXTESZEPMUJZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3
Names and Synonyms
- Anisole Common Name
- Benzene, methoxy- Synonym
- Anisole Synonym
- Methoxybenzene Synonym
- Methyl phenyl ether Synonym
- Phenyl methyl ether Synonym
- Anisol Synonym
- Phenoxymethane Synonym
- NSC 7920 Synonym
- Hichemix MB Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 108.14 g/mol | CAS Common Chemistry |
| 108.13999999999997 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9956 g/cm3 @ 18 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Anisole | 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 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 108.057514876 g/mol | RDKit |
| Boiling Point | 155.5 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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.
External Resources
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Quick conversion
MW = 108.14 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O.
