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2,4-Dichloroanisole
CAS: 553-82-2 | C7H6Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
553-82-2
Molecular Formula:
C7H6Cl2O
Molecular Mass:
177.03 g/mol
Names and Synonyms:
2,4-Dichloroanisole
Benzene, 2,4-dichloro-1-methoxy-
Anisole, 2,4-dichloro-
2,4-Dichloro-1-methoxybenzene
2,4-Dichloroanisole
1,5-Dichloro-2-methoxybenzene
1-Methoxy-2,4-dichlorobenzene
NSC 6077
1,3-Dichloro-4-methoxybenzene
Identifiers:
SMILES:
COc1ccc(Cl)cc1Cl
InChI:
InChI=1S/C7H6Cl2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
Key Properties
Boiling Point
232 °C
CAS Common Chemistry
Melting Point
28.5 °C
CAS Common Chemistry
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 |
|---|
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.03 g/mol | CAS Common Chemistry |
| 175.979570172 g/mol | RDKit | |
| Boiling Point | 232 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OC)C(Cl)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H6Cl2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CICQUFBZCADHHX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28.5 °C | CAS Common Chemistry |
| Name | 2,4-Dichloroanisole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.0020000000000016 | RDKit |
| Molar Refractivity | 43.01400000000002 | RDKit |
