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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 Weight:
142.58499999999998 g/mol
Names and Synonyms:
2-Chloroanisole
Benzene, 1-chloro-2-methoxy-
Anisole, o-chloro-
1-Chloro-2-methoxybenzene
o-Chloroanisole
o-Chlorophenyl methyl ether
2-Chloroanisole
2-Chlorophenol methyl ether
o-Chloromethoxybenzene
2-Chloromethoxybenzene
o-Methoxychlorobenzene
NSC 155175
2-Methoxyphenyl chloride
2-Methoxy-1-chlorobenzene
Identifiers:
SMILES:
COc1ccccc1Cl
InChI:
InChI=1S/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3
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 |
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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
Physical Properties
Property | Value | Source |
---|---|---|
cas-canonical-smile | ClC=1C=CC=CC1OC None | Legacy Database |
molecular_mass | 142.59 g/mol | Legacy Database |
density | 1.25 g/cm³ | Legacy Database |
cas-boiling-point | 198.5 °C None | Legacy Database |
cas-density | 1.248 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C7H7ClO/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3 None | Legacy Database |
cas-inchi-key | InChIKey=QGRPVMLBTFGQDQ-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -26.8 °C None | Legacy Database |
cas-name | 2-Chloroanisole None | Legacy Database |
LogP | 2.3486000000000002 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 142.58499999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.018542524 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 9 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 9.23 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 38.00400000000001 | RDKit |