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Molecule
4-Amino-2,4′-Dichlorodiphenyl Ether
CAS: 24900-79-6 · C12H9Cl2NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 24900-79-6
- Molecular Formula
- C12H9Cl2NO
- Molecular Mass
- 254.12 g/mol
Identifiers
CAS Registry Number
24900-79-6
SMILES
Nc1ccc(Oc2ccc(Cl)cc2)c(Cl)c1
InChI Key
OQOCWFFSZSSEDS-UHFFFAOYSA-N
InChI
InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2
Names and Synonyms
- 4-Amino-2,4′-Dichlorodiphenyl Ether Synonym
- Aniline, 3-chloro-4-(p-chlorophenoxy)- Synonym
- Benzenamine, 3-chloro-4-(4-chlorophenoxy)- Synonym
- 3-Chloro-4-(4-chlorophenoxy)benzenamine Synonym
- 3-Chloro-4-p-chlorophenoxyaniline Synonym
- 3-Chloro-4-(p-chlorophenoxy)phenylamine Synonym
- 4-Amino-2-chlorophenyl p-chlorophenyl ether Synonym
- 4-Amino-2,4′-dichlorodiphenyl ether Synonym
- 3-Chloro-4-(4-chlorophenoxy)aniline Synonym
- 4-Amino-2-chlorophenyl 4-chlorophenyl ether Synonym
- 2,4′-Dichloro-4-aminodiphenyl ether Synonym
- NSC 14501 Synonym
- NSC 151251 Synonym
- [3-Chloro-4-(4-chlorophenoxy)phenyl]amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.12 g/mol | CAS Common Chemistry |
| 254.116 g/mol | RDKit | |
| 254.11 g/mol | chempirical lib | |
| Canonical SMILES | ClC1=CC=C(OC2=CC=C(N)C=C2Cl)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H9Cl2NO/c13-8-1-4-10(5-2-8)16-12-6-3-9(15)7-11(12)14/h1-7H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OQOCWFFSZSSEDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72-74 °C | CAS Common Chemistry |
| Name | 4-Amino-2,4′-dichlorodiphenyl ether | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 35.25 Ų | RDKit |
| LogP | 4.3679000000000014 | RDKit |
| 4.3679 | RDKit | |
| Molar Refractivity | 67.39040000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 253.006119268 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 254.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H9Cl2NO.
