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Molecule
2-Chloroanisole
CAS: 766-51-8 · C7H7ClO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 766-51-8
- Molecular Formula
- C7H7ClO
- Molecular Mass
- 142.59 g/mol
Identifiers
CAS Registry Number
766-51-8
SMILES
COc1ccccc1Cl
InChI Key
QGRPVMLBTFGQDQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
Names and Synonyms
- 2-Chloroanisole Synonym
- Benzene, 1-chloro-2-methoxy- Synonym
- Anisole, o-chloro- Synonym
- 1-Chloro-2-methoxybenzene Synonym
- o-Chloroanisole Synonym
- o-Chlorophenyl methyl ether Synonym
- 2-Chloroanisole Synonym
- 2-Chlorophenol methyl ether Synonym
- o-Chloromethoxybenzene Synonym
- 2-Chloromethoxybenzene Synonym
- o-Methoxychlorobenzene Synonym
- NSC 155175 Synonym
- 2-Methoxyphenyl chloride Synonym
- 2-Methoxy-1-chlorobenzene 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 | |
| Density | 1.25 g/cm³ | CAS Common Chemistry |
| 1.248 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 198.5 °C | CAS Common Chemistry |
| Canonical SMILES | ClC=1C=CC=CC1OC | CAS Common Chemistry |
| InChI | InChI=1S/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QGRPVMLBTFGQDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -26.8 °C | CAS Common Chemistry |
| Name | 2-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
9
8
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5
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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 = 142.59 g/mol; density = 1.250 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H7ClO.
