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Molecule
4-Chloroanisole
CAS: 623-12-1 · C7H7ClO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-12-1
- Molecular Formula
- C7H7ClO
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
623-12-1
SMILES
COc1ccc(Cl)cc1
InChI Key
YRGAYAGBVIXNAQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3
Names and Synonyms
- 4-Chloroanisole Synonym
- Benzene, 1-chloro-4-methoxy- Synonym
- Anisole, p-chloro- Synonym
- 1-Chloro-4-methoxybenzene Synonym
- p-Chloroanisole Synonym
- p-Chlorophenyl methyl ether Synonym
- 4-Chloroanisole Synonym
- 4-Chlorophenol methyl ether Synonym
- Anisyl chloride Synonym
- p-Chloromethoxybenzene Synonym
- p-Methoxychlorobenzene Synonym
- 4-Methoxychlorobenzene Synonym
- 4-Methoxyphenyl chloride Synonym
- p-Methoxyphenyl chloride Synonym
- 1-Methoxy-4-chlorobenzene Synonym
- NSC 4129 Synonym
- 4-Methoxy-1-chlorobenzene Synonym
- 4-Chlorophenyl methyl ether Synonym
- 4-Chloro-1-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.59 g/mol | CAS Common Chemistry |
| 142.585 g/mol | RDKit | |
| 142.582 g/mol | chempirical lib | |
| Boiling Point | 197.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OC)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO/c1-9-7-4-2-6(8)3-5-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YRGAYAGBVIXNAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-18 °C | CAS Common Chemistry |
| Name | 4-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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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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20
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.
