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1-Chloro-4-(2-Chloroethoxy)Benzene
CAS: 13001-28-0 | C8H8Cl2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13001-28-0
Molecular Formula:
C8H8Cl2O
Molecular Mass:
191.06 g/mol
Names and Synonyms:
1-Chloro-4-(2-Chloroethoxy)Benzene
Benzene, 1-chloro-4-(2-chloroethoxy)-
Phenetole, p,β-dichloro-
1-Chloro-4-(2-chloroethoxy)benzene
2-Chloroethyl 4-chlorophenyl ether
4-(2-Chloroethoxy)chlorobenzene
2-(4-Chlorophenoxy)ethyl chloride
Identifiers:
SMILES:
ClCCOc1ccc(Cl)cc1
InChI:
InChI=1S/C8H8Cl2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2
Key Properties
Boiling Point
184-186 °C @ Press: 92 Torr
CAS Common Chemistry
Melting Point
39 °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 | 191.06 g/mol | CAS Common Chemistry |
| 191.057 g/mol | RDKit | |
| 189.995220236 g/mol | RDKit | |
| Boiling Point | 184-186 °C @ Press: 92 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OCCCl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8Cl2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DFJCCNZMGVNBKQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 39 °C | CAS Common Chemistry |
| Name | 1-Chloro-4-(2-chloroethoxy)benzene | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 2.957600000000001 | RDKit |
| Molar Refractivity | 47.66700000000002 | RDKit |
