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Molecule
Bis(P-Chlorophenoxy)Methane
CAS: 555-89-5 · C13H10Cl2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 555-89-5
- Molecular Formula
- C13H10Cl2O2
- Molecular Mass
- 269.13 g/mol
Identifiers
CAS Registry Number
555-89-5
SMILES
Clc1ccc(OCOc2ccc(Cl)cc2)cc1
InChI Key
COVKSLBAQCJQMS-UHFFFAOYSA-N
InChI
InChI=1S/C13H10Cl2O2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8H,9H2
Names and Synonyms
- Bis(P-Chlorophenoxy)Methane Common Name
- Benzene, 1,1′-[methylenebis(oxy)]bis[4-chloro- Synonym
- Methane, bis(p-chlorophenoxy)- Synonym
- 1,1′-[Methylenebis(oxy)]bis[4-chlorobenzene] Synonym
- K 1875 Synonym
- Bis(p-chlorophenoxy)methane Synonym
- DCPM Synonym
- Oxythane Synonym
- Neotran Synonym
- Bis(4-chlorophenoxy)methane Synonym
- NSC 6172 Synonym
- Mikazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.13 g/mol | CAS Common Chemistry |
| 269.127 g/mol | RDKit | |
| 269.121 g/mol | chempirical lib | |
| Boiling Point | 189-194 °C | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C(OCOC2=CC=C(Cl)C=C2)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C13H10Cl2O2/c14-10-1-5-12(6-2-10)16-9-17-13-7-3-11(15)4-8-13/h1-8H,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=COVKSLBAQCJQMS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70.5 °C | CAS Common Chemistry |
| Name | Bis(p-chlorophenoxy)methane | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 4.408700000000002 | RDKit |
| 4.4087 | RDKit | |
| Molar Refractivity | 69.02700000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 268.00578492 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 269.13 g/mol. Edit any field — others recompute live.
