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Molecule
3-Chloroanisole
CAS: 2845-89-8 · C7H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2845-89-8
- Molecular Formula
- C7H7ClO
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
2845-89-8
SMILES
COc1cccc(Cl)c1
InChI Key
YUKILTJWFRTXGB-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3
Names and Synonyms
- 3-Chloroanisole Systematic Name
- Benzene, 1-chloro-3-methoxy- Synonym
- Anisole, m-chloro- Synonym
- 1-Chloro-3-methoxybenzene Synonym
- m-Chlorophenyl methyl ether Synonym
- 3-Chloroanisole Synonym
- m-Chloroanisole Synonym
- m-Chloromethoxybenzene Synonym
- 3-Chloromethoxybenzene Synonym
- 3-Methoxychlorobenzene Synonym
- 3-Chloroanisol Synonym
- 3-Methoxyphenyl chloride Synonym
- 4-Chloro-2-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.58499999999998 g/mol | RDKit | |
| 142.585 g/mol | RDKit | |
| 142.582 g/mol | chempirical lib | |
| Boiling Point | 193.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=CC(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO/c1-9-7-4-2-3-6(8)5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YUKILTJWFRTXGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 3-Chloroanisole | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 2.3486000000000002 | RDKit |
| 2.3486 | RDKit | |
| Molar Refractivity | 38.00400000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 142.018542524 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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MW = 142.59 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO.
