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Molecule
2,4-Dichloroanisole
CAS: 553-82-2 · C7H6Cl2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 553-82-2
- Molecular Formula
- C7H6Cl2O
- Molecular Mass
- 177.03 g/mol
Identifiers
CAS Registry Number
553-82-2
SMILES
COc1ccc(Cl)cc1Cl
InChI Key
CICQUFBZCADHHX-UHFFFAOYSA-N
InChI
InChI=1S/C7H6Cl2O/c1-10-7-3-2-5(8)4-6(7)9/h2-4H,1H3
Names and Synonyms
- 2,4-Dichloroanisole Systematic Name
- Benzene, 2,4-dichloro-1-methoxy- Synonym
- Anisole, 2,4-dichloro- Synonym
- 2,4-Dichloro-1-methoxybenzene Synonym
- 2,4-Dichloroanisole Synonym
- 1,5-Dichloro-2-methoxybenzene Synonym
- 1-Methoxy-2,4-dichlorobenzene Synonym
- NSC 6077 Synonym
- 1,3-Dichloro-4-methoxybenzene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Boiling Point | 232 °C | CAS Common Chemistry |
| Molecular Mass | 177.03 g/mol | CAS Common Chemistry |
| 177.024 g/mol | chempirical lib | |
| 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 |
| 3.002 | RDKit | |
| Molar Refractivity | 43.01400000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 175.979570172 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 177.03 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H6Cl2O.
