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Molecule
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
Identifiers
CAS Registry Number
13001-28-0
SMILES
ClCCOc1ccc(Cl)cc1
InChI Key
DFJCCNZMGVNBKQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8Cl2O/c9-5-6-11-8-3-1-7(10)2-4-8/h1-4H,5-6H2
Names and Synonyms
- 1-Chloro-4-(2-Chloroethoxy)Benzene Systematic Name
- Benzene, 1-chloro-4-(2-chloroethoxy)- Synonym
- Phenetole, p,β-dichloro- Synonym
- 1-Chloro-4-(2-chloroethoxy)benzene Synonym
- 2-Chloroethyl 4-chlorophenyl ether Synonym
- 4-(2-Chloroethoxy)chlorobenzene Synonym
- 2-(4-Chlorophenoxy)ethyl chloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.06 g/mol | CAS Common Chemistry |
| 191.057 g/mol | RDKit | |
| 191.051 g/mol | chempirical lib | |
| 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 |
| 2.9576 | RDKit | |
| 2.89 | chempirical lib | |
| Molar Refractivity | 47.66700000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 189.995220236 g/mol | RDKit |
| Boiling Point | 184-186 °C @ 92 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
External Resources
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MW = 191.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8Cl2O.
